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

C15H21N3O4S — CID 7585619

IUPACethyl 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SCC(=O)NC2CCCC2)nc(=O)[nH]c1C
InChIInChI=1S/C15H21N3O4S/c1-3-22-14(20)12-9(2)16-15(21)18-13(12)23-8-11(19)17-10-6-4-5-7-10/h10H,3-8H2,1-2H3,(H,17,19)(H,16,18,21)
InChIKeyONVJJKIRXOEJNI-UHFFFAOYSA-N
MW339.42 g/mol
LogP1.41
Rot. Bonds6

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

ethyl 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 7585619) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is ethyl 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
PubChem CID7585619
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Nameethyl 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SCC(=O)NC2CCCC2)nc(=O)[nH]c1C
InChIInChI=1S/C15H21N3O4S/c1-3-22-14(20)12-9(2)16-15(21)18-13(12)23-8-11(19)17-10-6-4-5-7-10/h10H,3-8H2,1-2H3,(H,17,19)(H,16,18,21)
InChIKeyONVJJKIRXOEJNI-UHFFFAOYSA-N
XLogP1.41
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (CID 7585619) is ethyl 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c(SCC(=O)NC2CCCC2)nc(=O)[nH]c1C.
What is the InChIKey of ethyl 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is ONVJJKIRXOEJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-3-22-14(20)12-9(2)16-15(21)18-13(12)23-8-11(19)17-10-6-4-5-7-10/h10H,3-8H2,1-2H3,(H,17,19)(H,16,18,21).
What are the key properties of ethyl 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
ethyl 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 339.42 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7585619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).