2-(4-methoxyphenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

C22H17N3O2S — CID 18866432

IUPAC2-(4-methoxyphenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCOc1ccc(C2NC(=O)C(C#N)=C(S)N2c2cccc3ccccc23)cc1
InChIInChI=1S/C22H17N3O2S/c1-27-16-11-9-15(10-12-16)20-24-21(26)18(13-23)22(28)25(20)19-8-4-6-14-5-2-3-7-17(14)19/h2-12,20,28H,1H3,(H,24,26)
InChIKeyLIKHVQUXLRXNDF-UHFFFAOYSA-N
MW387.46 g/mol
LogP4.15
Rot. Bonds3

About 2-(4-methoxyphenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

2-(4-methoxyphenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 18866432) has the molecular formula C22H17N3O2S and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID18866432
Molecular FormulaC22H17N3O2S
Molecular Weight387.46 g/mol
Exact Mass387.10
IUPAC Name2-(4-methoxyphenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCOc1ccc(C2NC(=O)C(C#N)=C(S)N2c2cccc3ccccc23)cc1
InChIInChI=1S/C22H17N3O2S/c1-27-16-11-9-15(10-12-16)20-24-21(26)18(13-23)22(28)25(20)19-8-4-6-14-5-2-3-7-17(14)19/h2-12,20,28H,1H3,(H,24,26)
InChIKeyLIKHVQUXLRXNDF-UHFFFAOYSA-N
XLogP4.15
TPSA65.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(4-methoxyphenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-butoxy-3-methoxyphenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866436
2-(3-bromophenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866438
2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 4239023
(2R)-2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 7264377
(2R)-2-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 1095907
2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 3931065
2-(3-bromophenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 3158807
(2R)-2-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 1095901
(2R)-3-(2-ethylphenyl)-2-(4-nitrophenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 7264372
(2R)-2-(3-methoxy-4-propan-2-yloxyphenyl)-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 1095877
(2S)-2-(4-fluorophenyl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 713174
(2R)-3-(4-methoxyphenyl)-2-(3-methoxy-4-propan-2-yloxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 2147607

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-methoxyphenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 18866432) is 2-(4-methoxyphenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is COc1ccc(C2NC(=O)C(C#N)=C(S)N2c2cccc3ccccc23)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is LIKHVQUXLRXNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2S/c1-27-16-11-9-15(10-12-16)20-24-21(26)18(13-23)22(28)25(20)19-8-4-6-14-5-2-3-7-17(14)19/h2-12,20,28H,1H3,(H,24,26).
What are the key properties of 2-(4-methoxyphenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
2-(4-methoxyphenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 387.46 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 18866432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).