2-[(1-amino-1-oxobutan-2-yl)-methylamino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide

C14H19N7O2S — CID 123459407

IUPAC2-[(1-amino-1-oxobutan-2-yl)-methylamino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide
SMILESCCC(C(N)=O)N(C)c1ncc(C(N)=O)c(Nc2cc(C)ns2)n1
InChIInChI=1S/C14H19N7O2S/c1-4-9(12(16)23)21(3)14-17-6-8(11(15)22)13(19-14)18-10-5-7(2)20-24-10/h5-6,9H,4H2,1-3H3,(H2,15,22)(H2,16,23)(H,17,18,19)
InChIKeyOAVTTWSREIKCND-UHFFFAOYSA-N
MW349.42 g/mol
LogP0.78
Rot. Bonds7

About 2-[(1-amino-1-oxobutan-2-yl)-methylamino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide

2-[(1-amino-1-oxobutan-2-yl)-methylamino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide (PubChem CID 123459407) has the molecular formula C14H19N7O2S and a molecular weight of 349.42 g/mol. Its IUPAC name is 2-[(1-amino-1-oxobutan-2-yl)-methylamino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(1-amino-1-oxobutan-2-yl)-methylamino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide
PubChem CID123459407
Molecular FormulaC14H19N7O2S
Molecular Weight349.42 g/mol
Exact Mass349.13
IUPAC Name2-[(1-amino-1-oxobutan-2-yl)-methylamino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide
SMILESCCC(C(N)=O)N(C)c1ncc(C(N)=O)c(Nc2cc(C)ns2)n1
InChIInChI=1S/C14H19N7O2S/c1-4-9(12(16)23)21(3)14-17-6-8(11(15)22)13(19-14)18-10-5-7(2)20-24-10/h5-6,9H,4H2,1-3H3,(H2,15,22)(H2,16,23)(H,17,18,19)
InChIKeyOAVTTWSREIKCND-UHFFFAOYSA-N
XLogP0.78
TPSA140.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

US9656988, Example 187
CID 118114832
US9656988, Example 348
CID 118114860
US9656988, Example 242
CID 118114866
5-[[(2R)-1-amino-4,4-difluoro-1-oxobutan-2-yl]amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide
CID 71572389
5-[(1-Amino-4,4-difluoro-1-oxobutan-2-yl)amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide
CID 78116895
5-[[(2R)-1-amino-4,4,4-trifluoro-1-oxobutan-2-yl]amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide
CID 89572318
5-[(1-Amino-4,4,4-trifluoro-1-oxobutan-2-yl)amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide
CID 89572319
5-[(4-Amino-4,4-difluoro-1-oxobutan-2-yl)amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide
CID 117674135
2,2-difluoro-N-[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]cyclopropane-1-carboxamide
CID 166462657
(1S)-2,2-difluoro-N-[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]cyclopropane-1-carboxamide
CID 176723735
(R)-5-(1-amino-4-methyl-1-oxopentan-2-ylamino)-3-(3-methylisothiazol-5-ylamino)pyrazine-2-carboxamide
CID 71571721
5-[[(2R)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide
CID 71572850

Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-1-oxobutan-2-yl)-methylamino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(1-amino-1-oxobutan-2-yl)-methylamino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide (CID 123459407) is 2-[(1-amino-1-oxobutan-2-yl)-methylamino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(1-amino-1-oxobutan-2-yl)-methylamino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(1-amino-1-oxobutan-2-yl)-methylamino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide is CCC(C(N)=O)N(C)c1ncc(C(N)=O)c(Nc2cc(C)ns2)n1.
What is the InChIKey of 2-[(1-amino-1-oxobutan-2-yl)-methylamino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is OAVTTWSREIKCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N7O2S/c1-4-9(12(16)23)21(3)14-17-6-8(11(15)22)13(19-14)18-10-5-7(2)20-24-10/h5-6,9H,4H2,1-3H3,(H2,15,22)(H2,16,23)(H,17,18,19).
What are the key properties of 2-[(1-amino-1-oxobutan-2-yl)-methylamino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide?
2-[(1-amino-1-oxobutan-2-yl)-methylamino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 349.42 g/mol, XLogP of 0.78, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-1-oxobutan-2-yl)-methylamino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 123459407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).