3-(2-cyclohexa-1,5-dien-1-ylethyl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one

C24H23N3O2S — CID 143475024

IUPAC3-(2-cyclohexa-1,5-dien-1-ylethyl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one
SMILESCc1ccc(-c2c(C)nc(-c3ccccc3N=O)n(CCC3=CCCC=C3)c2=O)s1
InChIInChI=1S/C24H23N3O2S/c1-16-12-13-21(30-16)22-17(2)25-23(19-10-6-7-11-20(19)26-29)27(24(22)28)15-14-18-8-4-3-5-9-18/h4,6-13H,3,5,14-15H2,1-2H3
InChIKeyPKALUQLYAUBBBH-UHFFFAOYSA-N
MW417.53 g/mol
LogP6.32
Rot. Bonds6

About 3-(2-cyclohexa-1,5-dien-1-ylethyl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one

3-(2-cyclohexa-1,5-dien-1-ylethyl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one (PubChem CID 143475024) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 3-(2-cyclohexa-1,5-dien-1-ylethyl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-cyclohexa-1,5-dien-1-ylethyl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one
PubChem CID143475024
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name3-(2-cyclohexa-1,5-dien-1-ylethyl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one
SMILESCc1ccc(-c2c(C)nc(-c3ccccc3N=O)n(CCC3=CCCC=C3)c2=O)s1
InChIInChI=1S/C24H23N3O2S/c1-16-12-13-21(30-16)22-17(2)25-23(19-10-6-7-11-20(19)26-29)27(24(22)28)15-14-18-8-4-3-5-9-18/h4,6-13H,3,5,14-15H2,1-2H3
InChIKeyPKALUQLYAUBBBH-UHFFFAOYSA-N
XLogP6.32
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexa-1,5-dien-1-ylethyl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one?
The IUPAC name of 3-(2-cyclohexa-1,5-dien-1-ylethyl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one (CID 143475024) is 3-(2-cyclohexa-1,5-dien-1-ylethyl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one.
What is the SMILES notation for 3-(2-cyclohexa-1,5-dien-1-ylethyl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one?
The canonical SMILES for 3-(2-cyclohexa-1,5-dien-1-ylethyl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one is Cc1ccc(-c2c(C)nc(-c3ccccc3N=O)n(CCC3=CCCC=C3)c2=O)s1.
What is the InChIKey of 3-(2-cyclohexa-1,5-dien-1-ylethyl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one?
The InChIKey is PKALUQLYAUBBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-16-12-13-21(30-16)22-17(2)25-23(19-10-6-7-11-20(19)26-29)27(24(22)28)15-14-18-8-4-3-5-9-18/h4,6-13H,3,5,14-15H2,1-2H3.
What are the key properties of 3-(2-cyclohexa-1,5-dien-1-ylethyl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one?
3-(2-cyclohexa-1,5-dien-1-ylethyl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one has a molecular weight of 417.53 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexa-1,5-dien-1-ylethyl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one is sourced from PubChem (CID 143475024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).