2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methoxypropanoic acid

C10H12ClN3O4S — CID 81076878

IUPAC2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)c1nc(SC)ncc1Cl)C(=O)O
InChIInChI=1S/C10H12ClN3O4S/c1-18-4-6(9(16)17)13-8(15)7-5(11)3-12-10(14-7)19-2/h3,6H,4H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyWNJGBKUAYNRVGH-UHFFFAOYSA-N
MW305.74 g/mol
LogP0.68
Rot. Bonds6

About 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methoxypropanoic acid

2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methoxypropanoic acid (PubChem CID 81076878) has the molecular formula C10H12ClN3O4S and a molecular weight of 305.74 g/mol. Its IUPAC name is 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methoxypropanoic acid
PubChem CID81076878
Molecular FormulaC10H12ClN3O4S
Molecular Weight305.74 g/mol
Exact Mass305.02
IUPAC Name2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)c1nc(SC)ncc1Cl)C(=O)O
InChIInChI=1S/C10H12ClN3O4S/c1-18-4-6(9(16)17)13-8(15)7-5(11)3-12-10(14-7)19-2/h3,6H,4H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyWNJGBKUAYNRVGH-UHFFFAOYSA-N
XLogP0.68
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-4-methylpentanoic acid
CID 78975698
methyl 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methylbutanoate
CID 43423370
2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]butanoic acid
CID 65217834
5-chloro-2-methylsulfanyl-N-[(1S)-1-(4-phenylphenyl)ethyl]pyrimidine-4-carboxamide
CID 38036998
5-chloro-N-(2-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 43418256
2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]pentanoic acid
CID 65218897
propan-2-yl 3-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-phenylpropanoate
CID 46552530
5-chloro-2-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]pyrimidine-4-carboxamide
CID 24678152
N-(2-bromoprop-2-enyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide
CID 115594421
1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-propan-2-ylthiourea
CID 24672599
5-chloro-2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-4-carboxamide
CID 103726319
5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 113472142

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methoxypropanoic acid?
The IUPAC name of 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methoxypropanoic acid (CID 81076878) is 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methoxypropanoic acid is COCC(NC(=O)c1nc(SC)ncc1Cl)C(=O)O.
What is the InChIKey of 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methoxypropanoic acid?
The InChIKey is WNJGBKUAYNRVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O4S/c1-18-4-6(9(16)17)13-8(15)7-5(11)3-12-10(14-7)19-2/h3,6H,4H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methoxypropanoic acid?
2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methoxypropanoic acid has a molecular weight of 305.74 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methoxypropanoic acid is sourced from PubChem (CID 81076878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).