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

C26H25N3O3S — CID 18866436

IUPAC2-(4-butoxy-3-methoxyphenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCCCCOc1ccc(C2NC(=O)C(C#N)=C(S)N2c2cccc3ccccc23)cc1OC
InChIInChI=1S/C26H25N3O3S/c1-3-4-14-32-22-13-12-18(15-23(22)31-2)24-28-25(30)20(16-27)26(33)29(24)21-11-7-9-17-8-5-6-10-19(17)21/h5-13,15,24,33H,3-4,14H2,1-2H3,(H,28,30)
InChIKeyYHMLXVIGPFXJDZ-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.33
Rot. Bonds7

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

2-(4-butoxy-3-methoxyphenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 18866436) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-(4-butoxy-3-methoxyphenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-butoxy-3-methoxyphenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID18866436
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Name2-(4-butoxy-3-methoxyphenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCCCCOc1ccc(C2NC(=O)C(C#N)=C(S)N2c2cccc3ccccc23)cc1OC
InChIInChI=1S/C26H25N3O3S/c1-3-4-14-32-22-13-12-18(15-23(22)31-2)24-28-25(30)20(16-27)26(33)29(24)21-11-7-9-17-8-5-6-10-19(17)21/h5-13,15,24,33H,3-4,14H2,1-2H3,(H,28,30)
InChIKeyYHMLXVIGPFXJDZ-UHFFFAOYSA-N
XLogP5.33
TPSA74.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866432
2-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 3158794
(2R)-2-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 1095901
2-(3-bromophenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866438
(2S)-2-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 1095886
(2S)-2-(3-methoxy-4-propan-2-yloxyphenyl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 1090770
(2R)-3-(4-methoxyphenyl)-2-(3-methoxy-4-propan-2-yloxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 2147607
(2R)-2-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 1095907
(2R)-3-(2-ethylphenyl)-2-(4-nitrophenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 7264372
(3R,3aR,6aS)-3-(4-butoxy-3-methoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51574874
2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 3931065
2-(4-hexoxy-3-methoxyphenyl)-3-methyl-1,2-dihydroquinazolin-4-one
CID 54778229

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxy-3-methoxyphenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-butoxy-3-methoxyphenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 18866436) is 2-(4-butoxy-3-methoxyphenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-butoxy-3-methoxyphenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-butoxy-3-methoxyphenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is CCCCOc1ccc(C2NC(=O)C(C#N)=C(S)N2c2cccc3ccccc23)cc1OC.
What is the InChIKey of 2-(4-butoxy-3-methoxyphenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is YHMLXVIGPFXJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-3-4-14-32-22-13-12-18(15-23(22)31-2)24-28-25(30)20(16-27)26(33)29(24)21-11-7-9-17-8-5-6-10-19(17)21/h5-13,15,24,33H,3-4,14H2,1-2H3,(H,28,30).
What are the key properties of 2-(4-butoxy-3-methoxyphenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
2-(4-butoxy-3-methoxyphenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 459.57 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxy-3-methoxyphenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 18866436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).