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

C21H21ClFN3O2 — CID 134290817

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-2-[(2-ethylphenyl)methylamino]-5-methoxypyrimidin-4-one
SMILESCCc1ccccc1CNc1nc(=O)c(OC)cn1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H21ClFN3O2/c1-3-15-6-4-5-7-16(15)11-24-21-25-20(27)19(28-2)13-26(21)12-14-8-9-18(23)17(22)10-14/h4-10,13H,3,11-12H2,1-2H3,(H,24,25,27)
InChIKeyNVHYWTLPQYDFEC-UHFFFAOYSA-N
MW401.87 g/mol
LogP4.27
Rot. Bonds7

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

1-[(3-chloro-4-fluorophenyl)methyl]-2-[(2-ethylphenyl)methylamino]-5-methoxypyrimidin-4-one (PubChem CID 134290817) has the molecular formula C21H21ClFN3O2 and a molecular weight of 401.87 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(2-ethylphenyl)methylamino]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-2-[(2-ethylphenyl)methylamino]-5-methoxypyrimidin-4-one
PubChem CID134290817
Molecular FormulaC21H21ClFN3O2
Molecular Weight401.87 g/mol
Exact Mass401.13
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-2-[(2-ethylphenyl)methylamino]-5-methoxypyrimidin-4-one
SMILESCCc1ccccc1CNc1nc(=O)c(OC)cn1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H21ClFN3O2/c1-3-15-6-4-5-7-16(15)11-24-21-25-20(27)19(28-2)13-26(21)12-14-8-9-18(23)17(22)10-14/h4-10,13H,3,11-12H2,1-2H3,(H,24,25,27)
InChIKeyNVHYWTLPQYDFEC-UHFFFAOYSA-N
XLogP4.27
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 54.27
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-ethylphenyl)methylamino]-5-methoxypyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(2-ethylphenyl)methylamino]-5-methoxypyrimidin-4-one (CID 134290817) is 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(2-ethylphenyl)methylamino]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(2-ethylphenyl)methylamino]-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(2-ethylphenyl)methylamino]-5-methoxypyrimidin-4-one is CCc1ccccc1CNc1nc(=O)c(OC)cn1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(2-ethylphenyl)methylamino]-5-methoxypyrimidin-4-one?
The InChIKey is NVHYWTLPQYDFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O2/c1-3-15-6-4-5-7-16(15)11-24-21-25-20(27)19(28-2)13-26(21)12-14-8-9-18(23)17(22)10-14/h4-10,13H,3,11-12H2,1-2H3,(H,24,25,27).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(2-ethylphenyl)methylamino]-5-methoxypyrimidin-4-one?
1-[(3-chloro-4-fluorophenyl)methyl]-2-[(2-ethylphenyl)methylamino]-5-methoxypyrimidin-4-one has a molecular weight of 401.87 g/mol, XLogP of 4.27, 7 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-ethylphenyl)methylamino]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).