5-benzyl-3-[(4-chlorophenyl)methyl]-6-methyl-2-(4-propan-2-yloxyanilino)pyrimidin-4-one

C28H28ClN3O2 — CID 118579561

IUPAC5-benzyl-3-[(4-chlorophenyl)methyl]-6-methyl-2-(4-propan-2-yloxyanilino)pyrimidin-4-one
SMILESCc1nc(Nc2ccc(OC(C)C)cc2)n(Cc2ccc(Cl)cc2)c(=O)c1Cc1ccccc1
InChIInChI=1S/C28H28ClN3O2/c1-19(2)34-25-15-13-24(14-16-25)31-28-30-20(3)26(17-21-7-5-4-6-8-21)27(33)32(28)18-22-9-11-23(29)12-10-22/h4-16,19H,17-18H2,1-3H3,(H,30,31)
InChIKeyXMOCQSQYEOIEDE-UHFFFAOYSA-N
MW474.00 g/mol
LogP6.38
Rot. Bonds8

About 5-benzyl-3-[(4-chlorophenyl)methyl]-6-methyl-2-(4-propan-2-yloxyanilino)pyrimidin-4-one

5-benzyl-3-[(4-chlorophenyl)methyl]-6-methyl-2-(4-propan-2-yloxyanilino)pyrimidin-4-one (PubChem CID 118579561) has the molecular formula C28H28ClN3O2 and a molecular weight of 474.00 g/mol. Its IUPAC name is 5-benzyl-3-[(4-chlorophenyl)methyl]-6-methyl-2-(4-propan-2-yloxyanilino)pyrimidin-4-one.

Molecular Properties

Compound Name5-benzyl-3-[(4-chlorophenyl)methyl]-6-methyl-2-(4-propan-2-yloxyanilino)pyrimidin-4-one
PubChem CID118579561
Molecular FormulaC28H28ClN3O2
Molecular Weight474.00 g/mol
Exact Mass473.19
IUPAC Name5-benzyl-3-[(4-chlorophenyl)methyl]-6-methyl-2-(4-propan-2-yloxyanilino)pyrimidin-4-one
SMILESCc1nc(Nc2ccc(OC(C)C)cc2)n(Cc2ccc(Cl)cc2)c(=O)c1Cc1ccccc1
InChIInChI=1S/C28H28ClN3O2/c1-19(2)34-25-15-13-24(14-16-25)31-28-30-20(3)26(17-21-7-5-4-6-8-21)27(33)32(28)18-22-9-11-23(29)12-10-22/h4-16,19H,17-18H2,1-3H3,(H,30,31)
InChIKeyXMOCQSQYEOIEDE-UHFFFAOYSA-N
XLogP6.38
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.00
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-[(4-chlorophenyl)methyl]-6-methyl-2-(4-propan-2-yloxyanilino)pyrimidin-4-one?
The IUPAC name of 5-benzyl-3-[(4-chlorophenyl)methyl]-6-methyl-2-(4-propan-2-yloxyanilino)pyrimidin-4-one (CID 118579561) is 5-benzyl-3-[(4-chlorophenyl)methyl]-6-methyl-2-(4-propan-2-yloxyanilino)pyrimidin-4-one.
What is the SMILES notation for 5-benzyl-3-[(4-chlorophenyl)methyl]-6-methyl-2-(4-propan-2-yloxyanilino)pyrimidin-4-one?
The canonical SMILES for 5-benzyl-3-[(4-chlorophenyl)methyl]-6-methyl-2-(4-propan-2-yloxyanilino)pyrimidin-4-one is Cc1nc(Nc2ccc(OC(C)C)cc2)n(Cc2ccc(Cl)cc2)c(=O)c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-3-[(4-chlorophenyl)methyl]-6-methyl-2-(4-propan-2-yloxyanilino)pyrimidin-4-one?
The InChIKey is XMOCQSQYEOIEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O2/c1-19(2)34-25-15-13-24(14-16-25)31-28-30-20(3)26(17-21-7-5-4-6-8-21)27(33)32(28)18-22-9-11-23(29)12-10-22/h4-16,19H,17-18H2,1-3H3,(H,30,31).
What are the key properties of 5-benzyl-3-[(4-chlorophenyl)methyl]-6-methyl-2-(4-propan-2-yloxyanilino)pyrimidin-4-one?
5-benzyl-3-[(4-chlorophenyl)methyl]-6-methyl-2-(4-propan-2-yloxyanilino)pyrimidin-4-one has a molecular weight of 474.00 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-[(4-chlorophenyl)methyl]-6-methyl-2-(4-propan-2-yloxyanilino)pyrimidin-4-one is sourced from PubChem (CID 118579561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).