1-benzyl-2-(3-chloro-2-methylanilino)-5-methoxypyrimidin-4-one

C19H18ClN3O2 — CID 134469112

IUPAC1-benzyl-2-(3-chloro-2-methylanilino)-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccccc2)c(Nc2cccc(Cl)c2C)nc1=O
InChIInChI=1S/C19H18ClN3O2/c1-13-15(20)9-6-10-16(13)21-19-22-18(24)17(25-2)12-23(19)11-14-7-4-3-5-8-14/h3-10,12H,11H2,1-2H3,(H,21,22,24)
InChIKeyDEJJBIBFQNJXFP-UHFFFAOYSA-N
MW355.83 g/mol
LogP4.01
Rot. Bonds5

About 1-benzyl-2-(3-chloro-2-methylanilino)-5-methoxypyrimidin-4-one

1-benzyl-2-(3-chloro-2-methylanilino)-5-methoxypyrimidin-4-one (PubChem CID 134469112) has the molecular formula C19H18ClN3O2 and a molecular weight of 355.83 g/mol. Its IUPAC name is 1-benzyl-2-(3-chloro-2-methylanilino)-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-(3-chloro-2-methylanilino)-5-methoxypyrimidin-4-one
PubChem CID134469112
Molecular FormulaC19H18ClN3O2
Molecular Weight355.83 g/mol
Exact Mass355.11
IUPAC Name1-benzyl-2-(3-chloro-2-methylanilino)-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccccc2)c(Nc2cccc(Cl)c2C)nc1=O
InChIInChI=1S/C19H18ClN3O2/c1-13-15(20)9-6-10-16(13)21-19-22-18(24)17(25-2)12-23(19)11-14-7-4-3-5-8-14/h3-10,12H,11H2,1-2H3,(H,21,22,24)
InChIKeyDEJJBIBFQNJXFP-UHFFFAOYSA-N
XLogP4.01
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(3-chloro-2-methylanilino)-5-methoxypyrimidin-4-one?
The IUPAC name of 1-benzyl-2-(3-chloro-2-methylanilino)-5-methoxypyrimidin-4-one (CID 134469112) is 1-benzyl-2-(3-chloro-2-methylanilino)-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-(3-chloro-2-methylanilino)-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-(3-chloro-2-methylanilino)-5-methoxypyrimidin-4-one is COc1cn(Cc2ccccc2)c(Nc2cccc(Cl)c2C)nc1=O.
What is the InChIKey of 1-benzyl-2-(3-chloro-2-methylanilino)-5-methoxypyrimidin-4-one?
The InChIKey is DEJJBIBFQNJXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2/c1-13-15(20)9-6-10-16(13)21-19-22-18(24)17(25-2)12-23(19)11-14-7-4-3-5-8-14/h3-10,12H,11H2,1-2H3,(H,21,22,24).
What are the key properties of 1-benzyl-2-(3-chloro-2-methylanilino)-5-methoxypyrimidin-4-one?
1-benzyl-2-(3-chloro-2-methylanilino)-5-methoxypyrimidin-4-one has a molecular weight of 355.83 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(3-chloro-2-methylanilino)-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134469112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).