3-(2,3-dihydro-1H-inden-2-yl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one

C25H21N3O2S — CID 89361368

IUPAC3-(2,3-dihydro-1H-inden-2-yl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one
SMILESCc1ccc(-c2c(C)nc(-c3ccccc3N=O)n(C3Cc4ccccc4C3)c2=O)s1
InChIInChI=1S/C25H21N3O2S/c1-15-11-12-22(31-15)23-16(2)26-24(20-9-5-6-10-21(20)27-30)28(25(23)29)19-13-17-7-3-4-8-18(17)14-19/h3-12,19H,13-14H2,1-2H3
InChIKeyZNVPBKRLMYQTSU-UHFFFAOYSA-N
MW427.53 g/mol
LogP5.99
Rot. Bonds4

About 3-(2,3-dihydro-1H-inden-2-yl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one

3-(2,3-dihydro-1H-inden-2-yl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one (PubChem CID 89361368) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-inden-2-yl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-inden-2-yl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one
PubChem CID89361368
Molecular FormulaC25H21N3O2S
Molecular Weight427.53 g/mol
Exact Mass427.14
IUPAC Name3-(2,3-dihydro-1H-inden-2-yl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one
SMILESCc1ccc(-c2c(C)nc(-c3ccccc3N=O)n(C3Cc4ccccc4C3)c2=O)s1
InChIInChI=1S/C25H21N3O2S/c1-15-11-12-22(31-15)23-16(2)26-24(20-9-5-6-10-21(20)27-30)28(25(23)29)19-13-17-7-3-4-8-18(17)14-19/h3-12,19H,13-14H2,1-2H3
InChIKeyZNVPBKRLMYQTSU-UHFFFAOYSA-N
XLogP5.99
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-inden-2-yl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one?
The IUPAC name of 3-(2,3-dihydro-1H-inden-2-yl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one (CID 89361368) is 3-(2,3-dihydro-1H-inden-2-yl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one.
What is the SMILES notation for 3-(2,3-dihydro-1H-inden-2-yl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one?
The canonical SMILES for 3-(2,3-dihydro-1H-inden-2-yl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one is Cc1ccc(-c2c(C)nc(-c3ccccc3N=O)n(C3Cc4ccccc4C3)c2=O)s1.
What is the InChIKey of 3-(2,3-dihydro-1H-inden-2-yl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one?
The InChIKey is ZNVPBKRLMYQTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2S/c1-15-11-12-22(31-15)23-16(2)26-24(20-9-5-6-10-21(20)27-30)28(25(23)29)19-13-17-7-3-4-8-18(17)14-19/h3-12,19H,13-14H2,1-2H3.
What are the key properties of 3-(2,3-dihydro-1H-inden-2-yl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one?
3-(2,3-dihydro-1H-inden-2-yl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one has a molecular weight of 427.53 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-inden-2-yl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one is sourced from PubChem (CID 89361368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).