2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]butanoic acid

C11H14ClN3O3S — CID 65217834

IUPAC2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)c1nc(SC)ncc1Cl)C(=O)O
InChIInChI=1S/C11H14ClN3O3S/c1-3-6(10(17)18)4-13-9(16)8-7(12)5-14-11(15-8)19-2/h5-6H,3-4H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyPFKMIZDLPAFIMM-UHFFFAOYSA-N
MW303.77 g/mol
LogP1.69
Rot. Bonds6

About 2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]butanoic acid

2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]butanoic acid (PubChem CID 65217834) has the molecular formula C11H14ClN3O3S and a molecular weight of 303.77 g/mol. Its IUPAC name is 2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]butanoic acid
PubChem CID65217834
Molecular FormulaC11H14ClN3O3S
Molecular Weight303.77 g/mol
Exact Mass303.04
IUPAC Name2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)c1nc(SC)ncc1Cl)C(=O)O
InChIInChI=1S/C11H14ClN3O3S/c1-3-6(10(17)18)4-13-9(16)8-7(12)5-14-11(15-8)19-2/h5-6H,3-4H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyPFKMIZDLPAFIMM-UHFFFAOYSA-N
XLogP1.69
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]butanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]pentanoic acid
CID 65218897
5-chloro-N-(2-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 43418256
5-chloro-2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-4-carboxamide
CID 103726319
(2R)-2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-4-methylpentanoic acid
CID 78975698
5-chloro-N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 51935037
2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methoxypropanoic acid
CID 81076878
N-(2-bromoprop-2-enyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide
CID 115594421
5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 113472142
5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 103825292
5-chloro-N-(2,2-diphenylpropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 24653889
5-chloro-N-(5-hydroxy-2,2-dimethylpentyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 103899838
2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-methylamino]acetic acid
CID 43356366

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]butanoic acid (CID 65217834) is 2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]butanoic acid is CCC(CNC(=O)c1nc(SC)ncc1Cl)C(=O)O.
What is the InChIKey of 2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]butanoic acid?
The InChIKey is PFKMIZDLPAFIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O3S/c1-3-6(10(17)18)4-13-9(16)8-7(12)5-14-11(15-8)19-2/h5-6H,3-4H2,1-2H3,(H,13,16)(H,17,18).
What are the key properties of 2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]butanoic acid?
2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]butanoic acid has a molecular weight of 303.77 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]butanoic acid is sourced from PubChem (CID 65217834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).