2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-[3-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide

C18H21N7O2S — CID 59199909

IUPAC2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-[3-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILESCOC[C@H](N)CNc1ncc(C(N)=O)c(Nc2cccc(-c3nccs3)c2)n1
InChIInChI=1S/C18H21N7O2S/c1-27-10-12(19)8-22-18-23-9-14(15(20)26)16(25-18)24-13-4-2-3-11(7-13)17-21-5-6-28-17/h2-7,9,12H,8,10,19H2,1H3,(H2,20,26)(H2,22,23,24,25)/t12-/m1/s1
InChIKeyRJRFAVAPXGEPEU-GFCCVEGCSA-N
MW399.48 g/mol
LogP1.83
Rot. Bonds9

About 2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-[3-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide

2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-[3-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 59199909) has the molecular formula C18H21N7O2S and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-[3-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-[3-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide
PubChem CID59199909
Molecular FormulaC18H21N7O2S
Molecular Weight399.48 g/mol
Exact Mass399.15
IUPAC Name2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-[3-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILESCOC[C@H](N)CNc1ncc(C(N)=O)c(Nc2cccc(-c3nccs3)c2)n1
InChIInChI=1S/C18H21N7O2S/c1-27-10-12(19)8-22-18-23-9-14(15(20)26)16(25-18)24-13-4-2-3-11(7-13)17-21-5-6-28-17/h2-7,9,12H,8,10,19H2,1H3,(H2,20,26)(H2,22,23,24,25)/t12-/m1/s1
InChIKeyRJRFAVAPXGEPEU-GFCCVEGCSA-N
XLogP1.83
TPSA141.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-[3-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-[3-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide (CID 59199909) is 2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-[3-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-[3-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-[3-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide is COC[C@H](N)CNc1ncc(C(N)=O)c(Nc2cccc(-c3nccs3)c2)n1.
What is the InChIKey of 2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-[3-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is RJRFAVAPXGEPEU-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21N7O2S/c1-27-10-12(19)8-22-18-23-9-14(15(20)26)16(25-18)24-13-4-2-3-11(7-13)17-21-5-6-28-17/h2-7,9,12H,8,10,19H2,1H3,(H2,20,26)(H2,22,23,24,25)/t12-/m1/s1.
What are the key properties of 2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-[3-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide?
2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-[3-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 399.48 g/mol, XLogP of 1.83, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-[3-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 59199909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).