1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-chloro-3-methylanilino)-5-methoxypyrimidin-4-one

C19H16Cl2FN3O2 — CID 134290473

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-chloro-3-methylanilino)-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cccc(C)c2Cl)nc1=O
InChIInChI=1S/C19H16Cl2FN3O2/c1-11-4-3-5-15(17(11)21)23-19-24-18(26)16(27-2)10-25(19)9-12-6-7-14(22)13(20)8-12/h3-8,10H,9H2,1-2H3,(H,23,24,26)
InChIKeyQWYPQDMAROMLOE-UHFFFAOYSA-N
MW408.26 g/mol
LogP4.80
Rot. Bonds5

About 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-chloro-3-methylanilino)-5-methoxypyrimidin-4-one

1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-chloro-3-methylanilino)-5-methoxypyrimidin-4-one (PubChem CID 134290473) has the molecular formula C19H16Cl2FN3O2 and a molecular weight of 408.26 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-chloro-3-methylanilino)-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-chloro-3-methylanilino)-5-methoxypyrimidin-4-one
PubChem CID134290473
Molecular FormulaC19H16Cl2FN3O2
Molecular Weight408.26 g/mol
Exact Mass407.06
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-chloro-3-methylanilino)-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cccc(C)c2Cl)nc1=O
InChIInChI=1S/C19H16Cl2FN3O2/c1-11-4-3-5-15(17(11)21)23-19-24-18(26)16(27-2)10-25(19)9-12-6-7-14(22)13(20)8-12/h3-8,10H,9H2,1-2H3,(H,23,24,26)
InChIKeyQWYPQDMAROMLOE-UHFFFAOYSA-N
XLogP4.80
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-chloro-3-methylanilino)-5-methoxypyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-chloro-3-methylanilino)-5-methoxypyrimidin-4-one (CID 134290473) is 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-chloro-3-methylanilino)-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-chloro-3-methylanilino)-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-chloro-3-methylanilino)-5-methoxypyrimidin-4-one is COc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cccc(C)c2Cl)nc1=O.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-chloro-3-methylanilino)-5-methoxypyrimidin-4-one?
The InChIKey is QWYPQDMAROMLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2FN3O2/c1-11-4-3-5-15(17(11)21)23-19-24-18(26)16(27-2)10-25(19)9-12-6-7-14(22)13(20)8-12/h3-8,10H,9H2,1-2H3,(H,23,24,26).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-chloro-3-methylanilino)-5-methoxypyrimidin-4-one?
1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-chloro-3-methylanilino)-5-methoxypyrimidin-4-one has a molecular weight of 408.26 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-chloro-3-methylanilino)-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).