6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide

C20H18FN5O3 — CID 71283249

IUPAC6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILESCC(Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O
InChIInChI=1S/C20H18FN5O3/c1-11(18(22)27)24-17-10-16(19(23)28)25-20(26-17)12-2-6-14(7-3-12)29-15-8-4-13(21)5-9-15/h2-11H,1H3,(H2,22,27)(H2,23,28)(H,24,25,26)
InChIKeyRGTQZYMTUVQERN-UHFFFAOYSA-N
MW395.39 g/mol
LogP2.46
Rot. Bonds7

About 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide

6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (PubChem CID 71283249) has the molecular formula C20H18FN5O3 and a molecular weight of 395.39 g/mol. Its IUPAC name is 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
PubChem CID71283249
Molecular FormulaC20H18FN5O3
Molecular Weight395.39 g/mol
Exact Mass395.14
IUPAC Name6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILESCC(Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O
InChIInChI=1S/C20H18FN5O3/c1-11(18(22)27)24-17-10-16(19(23)28)25-20(26-17)12-2-6-14(7-3-12)29-15-8-4-13(21)5-9-15/h2-11H,1H3,(H2,22,27)(H2,23,28)(H,24,25,26)
InChIKeyRGTQZYMTUVQERN-UHFFFAOYSA-N
XLogP2.46
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Pyrimidine-4-carboxamide, 77
CID 44520952
Pyrimidine-4-carboxamide, 78
CID 44520965
2-(Azepan-1-yl)-6-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 664371
4-Methoxy-N-(6-phenyl-pyrimidin-4-yl)-benzamide
CID 10709706
[2-Methoxy-6-(5-methyl-[1,3,4]oxadiazol-2-yl)-pyrimidin-4-yl]-[2-(4-methoxy-phenyl)-ethyl]-amine
CID 11501025
2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25118337
2-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25118338
N-((cis)-4-(4-(dimethylamino)-6-methylpyrimidin-2-ylamino)cyclohexyl)-4-(trifluoromethoxy)benzamide
CID 45485018
1-[4-[2-Methoxy-6-[[2-(4-methoxyphenyl)ethyl]amino]-4-pyrimidinyl]phenyl]ethanone
CID 53317912
4-[2-Methoxy-6-[[2-(4-methoxyphenyl)ethyl]amino]-4-pyrimidinyl]benzamide
CID 53318738
1-[3-[2-Methoxy-6-[[2-(4-methoxyphenyl)ethyl]amino]-4-pyrimidinyl]phenyl]ethanone
CID 53321839
(2S)-2-(carbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide
CID 57404708

Frequently Asked Questions

What is the IUPAC name of 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (CID 71283249) is 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is CC(Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O.
What is the InChIKey of 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The InChIKey is RGTQZYMTUVQERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O3/c1-11(18(22)27)24-17-10-16(19(23)28)25-20(26-17)12-2-6-14(7-3-12)29-15-8-4-13(21)5-9-15/h2-11H,1H3,(H2,22,27)(H2,23,28)(H,24,25,26).
What are the key properties of 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide has a molecular weight of 395.39 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 71283249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).