4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

C13H17N3O4S — CID 43350645

IUPAC4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCC(=O)NC2CCCC2)c1C(=O)O
InChIInChI=1S/C13H17N3O4S/c1-7-10(12(18)19)11(16-13(20)14-7)21-6-9(17)15-8-4-2-3-5-8/h8H,2-6H2,1H3,(H,15,17)(H,18,19)(H,14,16,20)
InChIKeyCISUXBOJUGXWTC-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.93
Rot. Bonds5

About 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 43350645) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID43350645
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCC(=O)NC2CCCC2)c1C(=O)O
InChIInChI=1S/C13H17N3O4S/c1-7-10(12(18)19)11(16-13(20)14-7)21-6-9(17)15-8-4-2-3-5-8/h8H,2-6H2,1H3,(H,15,17)(H,18,19)(H,14,16,20)
InChIKeyCISUXBOJUGXWTC-UHFFFAOYSA-N
XLogP0.93
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid with MolForge

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Related Compounds

6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43352671
ethyl 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7585619
methyl 4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 38839173
methyl 4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 38839175
methyl 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 38839300
6-methyl-4-[1-(methylamino)-1-oxopropan-2-yl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169270
6-methyl-2-oxo-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43169271
6-methyl-2-oxo-4-[1-oxo-1-(propylamino)propan-2-yl]sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43169272
6-methyl-2-oxo-4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43169273
6-methyl-2-oxo-4-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid
CID 43169275
6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43169280
6-methyl-2-oxo-4-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43169281

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 43350645) is 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCC(=O)NC2CCCC2)c1C(=O)O.
What is the InChIKey of 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is CISUXBOJUGXWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-7-10(12(18)19)11(16-13(20)14-7)21-6-9(17)15-8-4-2-3-5-8/h8H,2-6H2,1H3,(H,15,17)(H,18,19)(H,14,16,20).
What are the key properties of 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43350645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).