2-butyl-5-(3,3-dimethyl-2-oxobutyl)-6-methyl-1-[(3-phenylphenyl)methyl]pyrimidin-4-one

C28H34N2O2 — CID 91236849

IUPAC2-butyl-5-(3,3-dimethyl-2-oxobutyl)-6-methyl-1-[(3-phenylphenyl)methyl]pyrimidin-4-one
SMILESCCCCc1nc(=O)c(CC(=O)C(C)(C)C)c(C)n1Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C28H34N2O2/c1-6-7-16-26-29-27(32)24(18-25(31)28(3,4)5)20(2)30(26)19-21-12-11-15-23(17-21)22-13-9-8-10-14-22/h8-15,17H,6-7,16,18-19H2,1-5H3
InChIKeyQOVQKJUOEFTMIZ-UHFFFAOYSA-N
MW430.59 g/mol
LogP5.77
Rot. Bonds8

About 2-butyl-5-(3,3-dimethyl-2-oxobutyl)-6-methyl-1-[(3-phenylphenyl)methyl]pyrimidin-4-one

2-butyl-5-(3,3-dimethyl-2-oxobutyl)-6-methyl-1-[(3-phenylphenyl)methyl]pyrimidin-4-one (PubChem CID 91236849) has the molecular formula C28H34N2O2 and a molecular weight of 430.59 g/mol. Its IUPAC name is 2-butyl-5-(3,3-dimethyl-2-oxobutyl)-6-methyl-1-[(3-phenylphenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-butyl-5-(3,3-dimethyl-2-oxobutyl)-6-methyl-1-[(3-phenylphenyl)methyl]pyrimidin-4-one
PubChem CID91236849
Molecular FormulaC28H34N2O2
Molecular Weight430.59 g/mol
Exact Mass430.26
IUPAC Name2-butyl-5-(3,3-dimethyl-2-oxobutyl)-6-methyl-1-[(3-phenylphenyl)methyl]pyrimidin-4-one
SMILESCCCCc1nc(=O)c(CC(=O)C(C)(C)C)c(C)n1Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C28H34N2O2/c1-6-7-16-26-29-27(32)24(18-25(31)28(3,4)5)20(2)30(26)19-21-12-11-15-23(17-21)22-13-9-8-10-14-22/h8-15,17H,6-7,16,18-19H2,1-5H3
InChIKeyQOVQKJUOEFTMIZ-UHFFFAOYSA-N
XLogP5.77
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-(3,3-dimethyl-2-oxobutyl)-6-methyl-1-[(3-phenylphenyl)methyl]pyrimidin-4-one?
The IUPAC name of 2-butyl-5-(3,3-dimethyl-2-oxobutyl)-6-methyl-1-[(3-phenylphenyl)methyl]pyrimidin-4-one (CID 91236849) is 2-butyl-5-(3,3-dimethyl-2-oxobutyl)-6-methyl-1-[(3-phenylphenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 2-butyl-5-(3,3-dimethyl-2-oxobutyl)-6-methyl-1-[(3-phenylphenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 2-butyl-5-(3,3-dimethyl-2-oxobutyl)-6-methyl-1-[(3-phenylphenyl)methyl]pyrimidin-4-one is CCCCc1nc(=O)c(CC(=O)C(C)(C)C)c(C)n1Cc1cccc(-c2ccccc2)c1.
What is the InChIKey of 2-butyl-5-(3,3-dimethyl-2-oxobutyl)-6-methyl-1-[(3-phenylphenyl)methyl]pyrimidin-4-one?
The InChIKey is QOVQKJUOEFTMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O2/c1-6-7-16-26-29-27(32)24(18-25(31)28(3,4)5)20(2)30(26)19-21-12-11-15-23(17-21)22-13-9-8-10-14-22/h8-15,17H,6-7,16,18-19H2,1-5H3.
What are the key properties of 2-butyl-5-(3,3-dimethyl-2-oxobutyl)-6-methyl-1-[(3-phenylphenyl)methyl]pyrimidin-4-one?
2-butyl-5-(3,3-dimethyl-2-oxobutyl)-6-methyl-1-[(3-phenylphenyl)methyl]pyrimidin-4-one has a molecular weight of 430.59 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-(3,3-dimethyl-2-oxobutyl)-6-methyl-1-[(3-phenylphenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 91236849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).