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

C12H16ClN3O3S — CID 65218897

IUPAC2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)c1nc(SC)ncc1Cl)C(=O)O
InChIInChI=1S/C12H16ClN3O3S/c1-3-4-7(11(18)19)5-14-10(17)9-8(13)6-15-12(16-9)20-2/h6-7H,3-5H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyPWMAETUPHXABRX-UHFFFAOYSA-N
MW317.80 g/mol
LogP2.08
Rot. Bonds7

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

2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]pentanoic acid (PubChem CID 65218897) has the molecular formula C12H16ClN3O3S and a molecular weight of 317.80 g/mol. Its IUPAC name is 2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]pentanoic acid
PubChem CID65218897
Molecular FormulaC12H16ClN3O3S
Molecular Weight317.80 g/mol
Exact Mass317.06
IUPAC Name2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)c1nc(SC)ncc1Cl)C(=O)O
InChIInChI=1S/C12H16ClN3O3S/c1-3-4-7(11(18)19)5-14-10(17)9-8(13)6-15-12(16-9)20-2/h6-7H,3-5H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyPWMAETUPHXABRX-UHFFFAOYSA-N
XLogP2.08
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]butanoic acid
CID 65217834
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-(5-hydroxy-2,2-dimethylpentyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 103899838
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
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]pentanoic acid?
The IUPAC name of 2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]pentanoic acid (CID 65218897) is 2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]pentanoic acid?
The canonical SMILES for 2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]pentanoic acid is CCCC(CNC(=O)c1nc(SC)ncc1Cl)C(=O)O.
What is the InChIKey of 2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]pentanoic acid?
The InChIKey is PWMAETUPHXABRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3S/c1-3-4-7(11(18)19)5-14-10(17)9-8(13)6-15-12(16-9)20-2/h6-7H,3-5H2,1-2H3,(H,14,17)(H,18,19).
What are the key properties of 2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]pentanoic acid?
2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]pentanoic acid has a molecular weight of 317.80 g/mol, XLogP of 2.08, 7 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]pentanoic acid is sourced from PubChem (CID 65218897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).