(2S)-2-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

C20H19N3O3S — CID 1095886

IUPAC(2S)-2-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCOc1ccc([C@H]2NC(=O)C(C#N)=C(S)N2c2ccc(C)cc2)cc1OC
InChIInChI=1S/C20H19N3O3S/c1-12-4-7-14(8-5-12)23-18(22-19(24)15(11-21)20(23)27)13-6-9-16(25-2)17(10-13)26-3/h4-10,18,27H,1-3H3,(H,22,24)/t18-/m0/s1
InChIKeyLNNUEUIEHHLWCO-SFHVURJKSA-N
MW381.46 g/mol
LogP3.31
Rot. Bonds4

About (2S)-2-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

(2S)-2-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 1095886) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID1095886
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name(2S)-2-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCOc1ccc([C@H]2NC(=O)C(C#N)=C(S)N2c2ccc(C)cc2)cc1OC
InChIInChI=1S/C20H19N3O3S/c1-12-4-7-14(8-5-12)23-18(22-19(24)15(11-21)20(23)27)13-6-9-16(25-2)17(10-13)26-3/h4-10,18,27H,1-3H3,(H,22,24)/t18-/m0/s1
InChIKeyLNNUEUIEHHLWCO-SFHVURJKSA-N
XLogP3.31
TPSA74.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 1095901
(2R)-3-(4-methoxyphenyl)-2-(3-methoxy-4-propan-2-yloxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 2147607
(2S)-2-(3-methoxy-4-propan-2-yloxyphenyl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 1090770
2-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 3158794
(2R)-2-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 1095907
(2R)-2-(3-methoxy-4-propan-2-yloxyphenyl)-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 1095877
3-(4-methylphenyl)-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18874797
2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 3931065
2-(4-butoxy-3-methoxyphenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866436
2-(3-bromophenyl)-3-(3,4-dimethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866409
(2S)-2-(4-fluorophenyl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 713174
2-(3-bromophenyl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866204

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 1095886) is (2S)-2-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for (2S)-2-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for (2S)-2-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is COc1ccc([C@H]2NC(=O)C(C#N)=C(S)N2c2ccc(C)cc2)cc1OC.
What is the InChIKey of (2S)-2-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is LNNUEUIEHHLWCO-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-12-4-7-14(8-5-12)23-18(22-19(24)15(11-21)20(23)27)13-6-9-16(25-2)17(10-13)26-3/h4-10,18,27H,1-3H3,(H,22,24)/t18-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
(2S)-2-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 381.46 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 1095886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).