N-(4-chlorophenyl)-1-methyl-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimidine-5-carboxamide

C18H19ClN4O3S — CID 7217099

IUPACN-(4-chlorophenyl)-1-methyl-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimidine-5-carboxamide
SMILESCn1c(SCC(=O)N2CCCC2)ncc(C(=O)Nc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C18H19ClN4O3S/c1-22-17(26)14(16(25)21-13-6-4-12(19)5-7-13)10-20-18(22)27-11-15(24)23-8-2-3-9-23/h4-7,10H,2-3,8-9,11H2,1H3,(H,21,25)
InChIKeyQVFLILVJGFSNTD-UHFFFAOYSA-N
MW406.90 g/mol
LogP2.40
Rot. Bonds5

About N-(4-chlorophenyl)-1-methyl-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimidine-5-carboxamide

N-(4-chlorophenyl)-1-methyl-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimidine-5-carboxamide (PubChem CID 7217099) has the molecular formula C18H19ClN4O3S and a molecular weight of 406.90 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-methyl-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1-methyl-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimidine-5-carboxamide
PubChem CID7217099
Molecular FormulaC18H19ClN4O3S
Molecular Weight406.90 g/mol
Exact Mass406.09
IUPAC NameN-(4-chlorophenyl)-1-methyl-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimidine-5-carboxamide
SMILESCn1c(SCC(=O)N2CCCC2)ncc(C(=O)Nc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C18H19ClN4O3S/c1-22-17(26)14(16(25)21-13-6-4-12(19)5-7-13)10-20-18(22)27-11-15(24)23-8-2-3-9-23/h4-7,10H,2-3,8-9,11H2,1H3,(H,21,25)
InChIKeyQVFLILVJGFSNTD-UHFFFAOYSA-N
XLogP2.40
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.90
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1-methyl-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimidine-5-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-1-methyl-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimidine-5-carboxamide (CID 7217099) is N-(4-chlorophenyl)-1-methyl-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-1-methyl-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimidine-5-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-1-methyl-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimidine-5-carboxamide is Cn1c(SCC(=O)N2CCCC2)ncc(C(=O)Nc2ccc(Cl)cc2)c1=O.
What is the InChIKey of N-(4-chlorophenyl)-1-methyl-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimidine-5-carboxamide?
The InChIKey is QVFLILVJGFSNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O3S/c1-22-17(26)14(16(25)21-13-6-4-12(19)5-7-13)10-20-18(22)27-11-15(24)23-8-2-3-9-23/h4-7,10H,2-3,8-9,11H2,1H3,(H,21,25).
What are the key properties of N-(4-chlorophenyl)-1-methyl-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimidine-5-carboxamide?
N-(4-chlorophenyl)-1-methyl-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimidine-5-carboxamide has a molecular weight of 406.90 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1-methyl-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 7217099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).