1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]cyclobutane-1-carboxylic acid

C11H12ClN3O3S — CID 81158519

IUPAC1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]cyclobutane-1-carboxylic acid
SMILESCSc1ncc(Cl)c(C(=O)NC2(C(=O)O)CCC2)n1
InChIInChI=1S/C11H12ClN3O3S/c1-19-10-13-5-6(12)7(14-10)8(16)15-11(9(17)18)3-2-4-11/h5H,2-4H2,1H3,(H,15,16)(H,17,18)
InChIKeyJHQURUHVHQJGCA-UHFFFAOYSA-N
MW301.75 g/mol
LogP1.59
Rot. Bonds4

About 1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]cyclobutane-1-carboxylic acid

1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]cyclobutane-1-carboxylic acid (PubChem CID 81158519) has the molecular formula C11H12ClN3O3S and a molecular weight of 301.75 g/mol. Its IUPAC name is 1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]cyclobutane-1-carboxylic acid
PubChem CID81158519
Molecular FormulaC11H12ClN3O3S
Molecular Weight301.75 g/mol
Exact Mass301.03
IUPAC Name1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]cyclobutane-1-carboxylic acid
SMILESCSc1ncc(Cl)c(C(=O)NC2(C(=O)O)CCC2)n1
InChIInChI=1S/C11H12ClN3O3S/c1-19-10-13-5-6(12)7(14-10)8(16)15-11(9(17)18)3-2-4-11/h5H,2-4H2,1H3,(H,15,16)(H,17,18)
InChIKeyJHQURUHVHQJGCA-UHFFFAOYSA-N
XLogP1.59
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 64812660
5-chloro-N-(2-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 43418256
5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 113472142
5-chloro-N-(2,2-diphenylpropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 24653889
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-N-(5-hydroxy-2,2-dimethylpentyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 103899838
(2R)-2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-4-methylpentanoic acid
CID 78975698
2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-methylamino]acetic acid
CID 43356366
2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methoxypropanoic acid
CID 81076878
5-chloro-N-(3-iodophenyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 2983334
2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]pentanoic acid
CID 65218897

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]cyclobutane-1-carboxylic acid (CID 81158519) is 1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]cyclobutane-1-carboxylic acid is CSc1ncc(Cl)c(C(=O)NC2(C(=O)O)CCC2)n1.
What is the InChIKey of 1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]cyclobutane-1-carboxylic acid?
The InChIKey is JHQURUHVHQJGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O3S/c1-19-10-13-5-6(12)7(14-10)8(16)15-11(9(17)18)3-2-4-11/h5H,2-4H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]cyclobutane-1-carboxylic acid?
1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]cyclobutane-1-carboxylic acid has a molecular weight of 301.75 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81158519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).