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

C13H17N7O2S — CID 78119074

IUPAC2-[(1-amino-1-oxobutan-2-yl)amino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide
SMILESCCC(Nc1ncc(C(N)=O)c(Nc2cc(C)ns2)n1)C(N)=O
InChIInChI=1S/C13H17N7O2S/c1-3-8(11(15)22)17-13-16-5-7(10(14)21)12(19-13)18-9-4-6(2)20-23-9/h4-5,8H,3H2,1-2H3,(H2,14,21)(H2,15,22)(H2,16,17,18,19)
InChIKeyRRJKGJSLNUETJG-UHFFFAOYSA-N
MW335.39 g/mol
LogP0.76
Rot. Bonds7

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

2-[(1-amino-1-oxobutan-2-yl)amino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide (PubChem CID 78119074) has the molecular formula C13H17N7O2S and a molecular weight of 335.39 g/mol. Its IUPAC name is 2-[(1-amino-1-oxobutan-2-yl)amino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(1-amino-1-oxobutan-2-yl)amino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide
PubChem CID78119074
Molecular FormulaC13H17N7O2S
Molecular Weight335.39 g/mol
Exact Mass335.12
IUPAC Name2-[(1-amino-1-oxobutan-2-yl)amino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide
SMILESCCC(Nc1ncc(C(N)=O)c(Nc2cc(C)ns2)n1)C(N)=O
InChIInChI=1S/C13H17N7O2S/c1-3-8(11(15)22)17-13-16-5-7(10(14)21)12(19-13)18-9-4-6(2)20-23-9/h4-5,8H,3H2,1-2H3,(H2,14,21)(H2,15,22)(H2,16,17,18,19)
InChIKeyRRJKGJSLNUETJG-UHFFFAOYSA-N
XLogP0.76
TPSA148.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-1-oxobutan-2-yl)amino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(1-amino-1-oxobutan-2-yl)amino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide (CID 78119074) is 2-[(1-amino-1-oxobutan-2-yl)amino]-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)amino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(1-amino-1-oxobutan-2-yl)amino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide is CCC(Nc1ncc(C(N)=O)c(Nc2cc(C)ns2)n1)C(N)=O.
What is the InChIKey of 2-[(1-amino-1-oxobutan-2-yl)amino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is RRJKGJSLNUETJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7O2S/c1-3-8(11(15)22)17-13-16-5-7(10(14)21)12(19-13)18-9-4-6(2)20-23-9/h4-5,8H,3H2,1-2H3,(H2,14,21)(H2,15,22)(H2,16,17,18,19).
What are the key properties of 2-[(1-amino-1-oxobutan-2-yl)amino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide?
2-[(1-amino-1-oxobutan-2-yl)amino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 335.39 g/mol, XLogP of 0.76, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-1-oxobutan-2-yl)amino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 78119074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).