1-benzyl-2-(3-chloro-2-methylanilino)-N-ethyl-4-oxopyrimidine-5-carboxamide

C21H21ClN4O2 — CID 134290203

IUPAC1-benzyl-2-(3-chloro-2-methylanilino)-N-ethyl-4-oxopyrimidine-5-carboxamide
SMILESCCNC(=O)c1cn(Cc2ccccc2)c(Nc2cccc(Cl)c2C)nc1=O
InChIInChI=1S/C21H21ClN4O2/c1-3-23-19(27)16-13-26(12-15-8-5-4-6-9-15)21(25-20(16)28)24-18-11-7-10-17(22)14(18)2/h4-11,13H,3,12H2,1-2H3,(H,23,27)(H,24,25,28)
InChIKeyWLWRPPMXHKXJTP-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.75
Rot. Bonds6

About 1-benzyl-2-(3-chloro-2-methylanilino)-N-ethyl-4-oxopyrimidine-5-carboxamide

1-benzyl-2-(3-chloro-2-methylanilino)-N-ethyl-4-oxopyrimidine-5-carboxamide (PubChem CID 134290203) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 1-benzyl-2-(3-chloro-2-methylanilino)-N-ethyl-4-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-2-(3-chloro-2-methylanilino)-N-ethyl-4-oxopyrimidine-5-carboxamide
PubChem CID134290203
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name1-benzyl-2-(3-chloro-2-methylanilino)-N-ethyl-4-oxopyrimidine-5-carboxamide
SMILESCCNC(=O)c1cn(Cc2ccccc2)c(Nc2cccc(Cl)c2C)nc1=O
InChIInChI=1S/C21H21ClN4O2/c1-3-23-19(27)16-13-26(12-15-8-5-4-6-9-15)21(25-20(16)28)24-18-11-7-10-17(22)14(18)2/h4-11,13H,3,12H2,1-2H3,(H,23,27)(H,24,25,28)
InChIKeyWLWRPPMXHKXJTP-UHFFFAOYSA-N
XLogP3.75
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(3-chloro-2-methylanilino)-N-ethyl-4-oxopyrimidine-5-carboxamide?
The IUPAC name of 1-benzyl-2-(3-chloro-2-methylanilino)-N-ethyl-4-oxopyrimidine-5-carboxamide (CID 134290203) is 1-benzyl-2-(3-chloro-2-methylanilino)-N-ethyl-4-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-benzyl-2-(3-chloro-2-methylanilino)-N-ethyl-4-oxopyrimidine-5-carboxamide?
The canonical SMILES for 1-benzyl-2-(3-chloro-2-methylanilino)-N-ethyl-4-oxopyrimidine-5-carboxamide is CCNC(=O)c1cn(Cc2ccccc2)c(Nc2cccc(Cl)c2C)nc1=O.
What is the InChIKey of 1-benzyl-2-(3-chloro-2-methylanilino)-N-ethyl-4-oxopyrimidine-5-carboxamide?
The InChIKey is WLWRPPMXHKXJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-3-23-19(27)16-13-26(12-15-8-5-4-6-9-15)21(25-20(16)28)24-18-11-7-10-17(22)14(18)2/h4-11,13H,3,12H2,1-2H3,(H,23,27)(H,24,25,28).
What are the key properties of 1-benzyl-2-(3-chloro-2-methylanilino)-N-ethyl-4-oxopyrimidine-5-carboxamide?
1-benzyl-2-(3-chloro-2-methylanilino)-N-ethyl-4-oxopyrimidine-5-carboxamide has a molecular weight of 396.88 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(3-chloro-2-methylanilino)-N-ethyl-4-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 134290203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).