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

C12H14ClN3O3S — CID 64812660

IUPAC2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]cyclopentane-1-carboxylic acid
SMILESCSc1ncc(Cl)c(C(=O)NC2CCCC2C(=O)O)n1
InChIInChI=1S/C12H14ClN3O3S/c1-20-12-14-5-7(13)9(16-12)10(17)15-8-4-2-3-6(8)11(18)19/h5-6,8H,2-4H2,1H3,(H,15,17)(H,18,19)
InChIKeyDSLSOLJTQZWPBZ-UHFFFAOYSA-N
MW315.78 g/mol
LogP1.84
Rot. Bonds4

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

2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]cyclopentane-1-carboxylic acid (PubChem CID 64812660) has the molecular formula C12H14ClN3O3S and a molecular weight of 315.78 g/mol. Its IUPAC name is 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]cyclopentane-1-carboxylic acid
PubChem CID64812660
Molecular FormulaC12H14ClN3O3S
Molecular Weight315.78 g/mol
Exact Mass315.04
IUPAC Name2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]cyclopentane-1-carboxylic acid
SMILESCSc1ncc(Cl)c(C(=O)NC2CCCC2C(=O)O)n1
InChIInChI=1S/C12H14ClN3O3S/c1-20-12-14-5-7(13)9(16-12)10(17)15-8-4-2-3-6(8)11(18)19/h5-6,8H,2-4H2,1H3,(H,15,17)(H,18,19)
InChIKeyDSLSOLJTQZWPBZ-UHFFFAOYSA-N
XLogP1.84
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]cyclopentane-1-carboxylic acid (CID 64812660) is 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]cyclopentane-1-carboxylic acid is CSc1ncc(Cl)c(C(=O)NC2CCCC2C(=O)O)n1.
What is the InChIKey of 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is DSLSOLJTQZWPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3S/c1-20-12-14-5-7(13)9(16-12)10(17)15-8-4-2-3-6(8)11(18)19/h5-6,8H,2-4H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]cyclopentane-1-carboxylic acid?
2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 315.78 g/mol, XLogP of 1.84, 4 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]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 64812660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).