2-[2-(2-benzylcyclopropyl)phenyl]-5-bromo-6-methyl-3-(2-phenylethyl)pyrimidin-4-one

C29H27BrN2O — CID 71196154

IUPAC2-[2-(2-benzylcyclopropyl)phenyl]-5-bromo-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
SMILESCc1nc(-c2ccccc2C2CC2Cc2ccccc2)n(CCc2ccccc2)c(=O)c1Br
InChIInChI=1S/C29H27BrN2O/c1-20-27(30)29(33)32(17-16-21-10-4-2-5-11-21)28(31-20)25-15-9-8-14-24(25)26-19-23(26)18-22-12-6-3-7-13-22/h2-15,23,26H,16-19H2,1H3
InChIKeyCWYOZAAUPSFXTI-UHFFFAOYSA-N
MW499.45 g/mol
LogP6.57
Rot. Bonds7

About 2-[2-(2-benzylcyclopropyl)phenyl]-5-bromo-6-methyl-3-(2-phenylethyl)pyrimidin-4-one

2-[2-(2-benzylcyclopropyl)phenyl]-5-bromo-6-methyl-3-(2-phenylethyl)pyrimidin-4-one (PubChem CID 71196154) has the molecular formula C29H27BrN2O and a molecular weight of 499.45 g/mol. Its IUPAC name is 2-[2-(2-benzylcyclopropyl)phenyl]-5-bromo-6-methyl-3-(2-phenylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(2-benzylcyclopropyl)phenyl]-5-bromo-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
PubChem CID71196154
Molecular FormulaC29H27BrN2O
Molecular Weight499.45 g/mol
Exact Mass498.13
IUPAC Name2-[2-(2-benzylcyclopropyl)phenyl]-5-bromo-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
SMILESCc1nc(-c2ccccc2C2CC2Cc2ccccc2)n(CCc2ccccc2)c(=O)c1Br
InChIInChI=1S/C29H27BrN2O/c1-20-27(30)29(33)32(17-16-21-10-4-2-5-11-21)28(31-20)25-15-9-8-14-24(25)26-19-23(26)18-22-12-6-3-7-13-22/h2-15,23,26H,16-19H2,1H3
InChIKeyCWYOZAAUPSFXTI-UHFFFAOYSA-N
XLogP6.57
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.45
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-benzylcyclopropyl)phenyl]-5-bromo-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The IUPAC name of 2-[2-(2-benzylcyclopropyl)phenyl]-5-bromo-6-methyl-3-(2-phenylethyl)pyrimidin-4-one (CID 71196154) is 2-[2-(2-benzylcyclopropyl)phenyl]-5-bromo-6-methyl-3-(2-phenylethyl)pyrimidin-4-one.
What is the SMILES notation for 2-[2-(2-benzylcyclopropyl)phenyl]-5-bromo-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The canonical SMILES for 2-[2-(2-benzylcyclopropyl)phenyl]-5-bromo-6-methyl-3-(2-phenylethyl)pyrimidin-4-one is Cc1nc(-c2ccccc2C2CC2Cc2ccccc2)n(CCc2ccccc2)c(=O)c1Br.
What is the InChIKey of 2-[2-(2-benzylcyclopropyl)phenyl]-5-bromo-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The InChIKey is CWYOZAAUPSFXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN2O/c1-20-27(30)29(33)32(17-16-21-10-4-2-5-11-21)28(31-20)25-15-9-8-14-24(25)26-19-23(26)18-22-12-6-3-7-13-22/h2-15,23,26H,16-19H2,1H3.
What are the key properties of 2-[2-(2-benzylcyclopropyl)phenyl]-5-bromo-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
2-[2-(2-benzylcyclopropyl)phenyl]-5-bromo-6-methyl-3-(2-phenylethyl)pyrimidin-4-one has a molecular weight of 499.45 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-benzylcyclopropyl)phenyl]-5-bromo-6-methyl-3-(2-phenylethyl)pyrimidin-4-one is sourced from PubChem (CID 71196154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).