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

C26H29N3O2S — CID 143475023

IUPAC3-(2-cyclohexa-1,5-dien-1-ylethyl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one;ethane
SMILESCC.Cc1ccc(-c2c(C)nc(-c3ccccc3N=O)n(CCC3=CCCC=C3)c2=O)s1
InChIInChI=1S/C24H23N3O2S.C2H6/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;1-2/h4,6-13H,3,5,14-15H2,1-2H3;1-2H3
InChIKeyDFKGGKRMNWAPLH-UHFFFAOYSA-N
MW447.60 g/mol
LogP7.35
Rot. Bonds6

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

3-(2-cyclohexa-1,5-dien-1-ylethyl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one;ethane (PubChem CID 143475023) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 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;ethane.

Molecular Properties

Compound Name3-(2-cyclohexa-1,5-dien-1-ylethyl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one;ethane
PubChem CID143475023
Molecular FormulaC26H29N3O2S
Molecular Weight447.60 g/mol
Exact Mass447.20
IUPAC Name3-(2-cyclohexa-1,5-dien-1-ylethyl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one;ethane
SMILESCC.Cc1ccc(-c2c(C)nc(-c3ccccc3N=O)n(CCC3=CCCC=C3)c2=O)s1
InChIInChI=1S/C24H23N3O2S.C2H6/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;1-2/h4,6-13H,3,5,14-15H2,1-2H3;1-2H3
InChIKeyDFKGGKRMNWAPLH-UHFFFAOYSA-N
XLogP7.35
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 57.35
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;ethane?
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;ethane (CID 143475023) is 3-(2-cyclohexa-1,5-dien-1-ylethyl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one;ethane.
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;ethane?
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;ethane is CC.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;ethane?
The InChIKey is DFKGGKRMNWAPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S.C2H6/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;1-2/h4,6-13H,3,5,14-15H2,1-2H3;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;ethane?
3-(2-cyclohexa-1,5-dien-1-ylethyl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one;ethane has a molecular weight of 447.60 g/mol, XLogP of 7.35, 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;ethane is sourced from PubChem (CID 143475023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).