6-(2-acetylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(5-cyano-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;4-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-2-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxylic acid;2-[4-(4-fluorophenoxy)phenyl]-6-[(2S)-3-oxobutan-2-yl]oxypyrimidine-4-carboxamide

C128H113ClF5N25O20 — CID 157222858

IUPAC6-(2-acetylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(5-cyano-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;4-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-2-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxylic acid;2-[4-(4-fluorophenoxy)phenyl]-6-[(2S)-3-oxobutan-2-yl]oxypyrimidine-4-carboxamide
SMILESCC(=O)C1CNCCN1c1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.CC(=O)[C@H](C)Nc1cc(-c2ccc(Oc3ccc(F)cc3)cc2)nc(C(N)=O)n1.CC(=O)[C@H](C)Nc1cc(C(=O)O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.CC(=O)[C@H](C)Nc1cc(C(N)=O)nc(-c2ccc(Oc3cc(Cl)ccc3F)cc2)n1.CC(=O)[C@H](C)Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C#N)cn3)cc2)n1.CC(=O)[C@H](C)Oc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C23H22FN5O3.C21H18ClFN4O3.C21H19FN4O3.2C21H18FN3O4.C21H18N6O3/c1-14(30)20-13-26-10-11-29(20)21-12-19(22(25)31)27-23(28-21)15-2-6-17(7-3-15)32-18-8-4-16(24)5-9-18;1-11(12(2)28)25-19-10-17(20(24)29)26-21(27-19)13-3-6-15(7-4-13)30-18-9-14(22)5-8-16(18)23;1-12(13(2)27)24-19-11-18(25-21(26-19)20(23)28)14-3-7-16(8-4-14)29-17-9-5-15(22)6-10-17;1-12(26)13(2)28-19-11-18(20(23)27)24-21(25-19)14-3-7-16(8-4-14)29-17-9-5-15(22)6-10-17;1-12(13(2)26)23-19-11-18(21(27)28)24-20(25-19)14-3-7-16(8-4-14)29-17-9-5-15(22)6-10-17;1-12(13(2)28)25-18-9-17(20(23)29)26-21(27-18)15-4-6-16(7-5-15)30-19-8-3-14(10-22)11-24-19/h2-9,12,20,26H,10-11,13H2,1H3,(H2,25,31);3-11H,1-2H3,(H2,24,29)(H,25,26,27);3-12H,1-2H3,(H2,23,28)(H,24,25,26);3-11,13H,1-2H3,(H2,23,27);3-12H,1-2H3,(H,27,28)(H,23,24,25);3-9,11-12H,1-2H3,(H2,23,29)(H,25,26,27)/t;11-;12-;13-;2*12-/m.00000/s1
InChIKeyATETUPOICWMFLD-RZQMIOLDSA-N
MW2451.91 g/mol
LogP20.70
Rot. Bonds41

About 6-(2-acetylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(5-cyano-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;4-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-2-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxylic acid;2-[4-(4-fluorophenoxy)phenyl]-6-[(2S)-3-oxobutan-2-yl]oxypyrimidine-4-carboxamide

6-(2-acetylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(5-cyano-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;4-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-2-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxylic acid;2-[4-(4-fluorophenoxy)phenyl]-6-[(2S)-3-oxobutan-2-yl]oxypyrimidine-4-carboxamide (PubChem CID 157222858) has the molecular formula C128H113ClF5N25O20 and a molecular weight of 2451.91 g/mol. Its IUPAC name is 6-(2-acetylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(5-cyano-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;4-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-2-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxylic acid;2-[4-(4-fluorophenoxy)phenyl]-6-[(2S)-3-oxobutan-2-yl]oxypyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(2-acetylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(5-cyano-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;4-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-2-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxylic acid;2-[4-(4-fluorophenoxy)phenyl]-6-[(2S)-3-oxobutan-2-yl]oxypyrimidine-4-carboxamide
PubChem CID157222858
Molecular FormulaC128H113ClF5N25O20
Molecular Weight2451.91 g/mol
Exact Mass2449.82
IUPAC Name6-(2-acetylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(5-cyano-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;4-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-2-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxylic acid;2-[4-(4-fluorophenoxy)phenyl]-6-[(2S)-3-oxobutan-2-yl]oxypyrimidine-4-carboxamide
SMILESCC(=O)C1CNCCN1c1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.CC(=O)[C@H](C)Nc1cc(-c2ccc(Oc3ccc(F)cc3)cc2)nc(C(N)=O)n1.CC(=O)[C@H](C)Nc1cc(C(=O)O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.CC(=O)[C@H](C)Nc1cc(C(N)=O)nc(-c2ccc(Oc3cc(Cl)ccc3F)cc2)n1.CC(=O)[C@H](C)Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C#N)cn3)cc2)n1.CC(=O)[C@H](C)Oc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C23H22FN5O3.C21H18ClFN4O3.C21H19FN4O3.2C21H18FN3O4.C21H18N6O3/c1-14(30)20-13-26-10-11-29(20)21-12-19(22(25)31)27-23(28-21)15-2-6-17(7-3-15)32-18-8-4-16(24)5-9-18;1-11(12(2)28)25-19-10-17(20(24)29)26-21(27-19)13-3-6-15(7-4-13)30-18-9-14(22)5-8-16(18)23;1-12(13(2)27)24-19-11-18(25-21(26-19)20(23)28)14-3-7-16(8-4-14)29-17-9-5-15(22)6-10-17;1-12(26)13(2)28-19-11-18(20(23)27)24-21(25-19)14-3-7-16(8-4-14)29-17-9-5-15(22)6-10-17;1-12(13(2)26)23-19-11-18(21(27)28)24-20(25-19)14-3-7-16(8-4-14)29-17-9-5-15(22)6-10-17;1-12(13(2)28)25-18-9-17(20(23)29)26-21(27-18)15-4-6-16(7-5-15)30-19-8-3-14(10-22)11-24-19/h2-9,12,20,26H,10-11,13H2,1H3,(H2,25,31);3-11H,1-2H3,(H2,24,29)(H,25,26,27);3-12H,1-2H3,(H2,23,28)(H,24,25,26);3-11,13H,1-2H3,(H2,23,27);3-12H,1-2H3,(H,27,28)(H,23,24,25);3-9,11-12H,1-2H3,(H2,23,29)(H,25,26,27)/t;11-;12-;13-;2*12-/m.00000/s1
InChIKeyATETUPOICWMFLD-RZQMIOLDSA-N
XLogP20.70
TPSA674.53 Ų
H-Bond Donors11
H-Bond Acceptors39
Rotatable Bonds41
Heavy Atoms179
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002451.91
LogP ≤ 520.70
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1039

Analyze 6-(2-acetylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(5-cyano-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;4-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-2-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxylic acid;2-[4-(4-fluorophenoxy)phenyl]-6-[(2S)-3-oxobutan-2-yl]oxypyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-acetylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(5-cyano-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;4-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-2-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxylic acid;2-[4-(4-fluorophenoxy)phenyl]-6-[(2S)-3-oxobutan-2-yl]oxypyrimidine-4-carboxamide?
The IUPAC name of 6-(2-acetylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(5-cyano-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;4-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-2-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxylic acid;2-[4-(4-fluorophenoxy)phenyl]-6-[(2S)-3-oxobutan-2-yl]oxypyrimidine-4-carboxamide (CID 157222858) is 6-(2-acetylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(5-cyano-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;4-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-2-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxylic acid;2-[4-(4-fluorophenoxy)phenyl]-6-[(2S)-3-oxobutan-2-yl]oxypyrimidine-4-carboxamide.
What is the SMILES notation for 6-(2-acetylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(5-cyano-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;4-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-2-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxylic acid;2-[4-(4-fluorophenoxy)phenyl]-6-[(2S)-3-oxobutan-2-yl]oxypyrimidine-4-carboxamide?
The canonical SMILES for 6-(2-acetylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(5-cyano-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;4-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-2-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxylic acid;2-[4-(4-fluorophenoxy)phenyl]-6-[(2S)-3-oxobutan-2-yl]oxypyrimidine-4-carboxamide is CC(=O)C1CNCCN1c1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.CC(=O)[C@H](C)Nc1cc(-c2ccc(Oc3ccc(F)cc3)cc2)nc(C(N)=O)n1.CC(=O)[C@H](C)Nc1cc(C(=O)O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.CC(=O)[C@H](C)Nc1cc(C(N)=O)nc(-c2ccc(Oc3cc(Cl)ccc3F)cc2)n1.CC(=O)[C@H](C)Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C#N)cn3)cc2)n1.CC(=O)[C@H](C)Oc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of 6-(2-acetylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(5-cyano-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;4-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-2-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxylic acid;2-[4-(4-fluorophenoxy)phenyl]-6-[(2S)-3-oxobutan-2-yl]oxypyrimidine-4-carboxamide?
The InChIKey is ATETUPOICWMFLD-RZQMIOLDSA-N. The full InChI is InChI=1S/C23H22FN5O3.C21H18ClFN4O3.C21H19FN4O3.2C21H18FN3O4.C21H18N6O3/c1-14(30)20-13-26-10-11-29(20)21-12-19(22(25)31)27-23(28-21)15-2-6-17(7-3-15)32-18-8-4-16(24)5-9-18;1-11(12(2)28)25-19-10-17(20(24)29)26-21(27-19)13-3-6-15(7-4-13)30-18-9-14(22)5-8-16(18)23;1-12(13(2)27)24-19-11-18(25-21(26-19)20(23)28)14-3-7-16(8-4-14)29-17-9-5-15(22)6-10-17;1-12(26)13(2)28-19-11-18(20(23)27)24-21(25-19)14-3-7-16(8-4-14)29-17-9-5-15(22)6-10-17;1-12(13(2)26)23-19-11-18(21(27)28)24-20(25-19)14-3-7-16(8-4-14)29-17-9-5-15(22)6-10-17;1-12(13(2)28)25-18-9-17(20(23)29)26-21(27-18)15-4-6-16(7-5-15)30-19-8-3-14(10-22)11-24-19/h2-9,12,20,26H,10-11,13H2,1H3,(H2,25,31);3-11H,1-2H3,(H2,24,29)(H,25,26,27);3-12H,1-2H3,(H2,23,28)(H,24,25,26);3-11,13H,1-2H3,(H2,23,27);3-12H,1-2H3,(H,27,28)(H,23,24,25);3-9,11-12H,1-2H3,(H2,23,29)(H,25,26,27)/t;11-;12-;13-;2*12-/m.00000/s1.
What are the key properties of 6-(2-acetylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(5-cyano-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;4-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-2-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxylic acid;2-[4-(4-fluorophenoxy)phenyl]-6-[(2S)-3-oxobutan-2-yl]oxypyrimidine-4-carboxamide?
6-(2-acetylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(5-cyano-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;4-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-2-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxylic acid;2-[4-(4-fluorophenoxy)phenyl]-6-[(2S)-3-oxobutan-2-yl]oxypyrimidine-4-carboxamide has a molecular weight of 2451.91 g/mol, XLogP of 20.70, 41 rotatable bonds, 11 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-acetylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(5-cyano-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;4-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-2-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxylic acid;2-[4-(4-fluorophenoxy)phenyl]-6-[(2S)-3-oxobutan-2-yl]oxypyrimidine-4-carboxamide is sourced from PubChem (CID 157222858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).