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

C19H17N3O3S — CID 1095907

IUPAC(2R)-2-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCOc1ccc(N2C(S)=C(C#N)C(=O)N[C@H]2c2cccc(OC)c2)cc1
InChIInChI=1S/C19H17N3O3S/c1-24-14-8-6-13(7-9-14)22-17(12-4-3-5-15(10-12)25-2)21-18(23)16(11-20)19(22)26/h3-10,17,26H,1-2H3,(H,21,23)/t17-/m1/s1
InChIKeyHTXJXBIAZUHQER-QGZVFWFLSA-N
MW367.43 g/mol
LogP3.00
Rot. Bonds4

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

(2R)-2-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 1095907) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is (2R)-2-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name(2R)-2-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID1095907
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name(2R)-2-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCOc1ccc(N2C(S)=C(C#N)C(=O)N[C@H]2c2cccc(OC)c2)cc1
InChIInChI=1S/C19H17N3O3S/c1-24-14-8-6-13(7-9-14)22-17(12-4-3-5-15(10-12)25-2)21-18(23)16(11-20)19(22)26/h3-10,17,26H,1-2H3,(H,21,23)/t17-/m1/s1
InChIKeyHTXJXBIAZUHQER-QGZVFWFLSA-N
XLogP3.00
TPSA74.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.00
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

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)-2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 7264377
2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 3931065
(2R)-3-(4-methoxyphenyl)-2-(3-methoxy-4-propan-2-yloxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 2147607
(2S)-2-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 1095886
2-(4-methoxyphenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866432
2-(3-bromophenyl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866204
2-(3-bromophenyl)-3-(3,4-dimethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866409
(2S)-2-(3-methoxy-4-propan-2-yloxyphenyl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 1090770
(2S)-2-[5-(2-chlorophenyl)furan-2-yl]-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 1034311
(2S)-6-oxo-3-phenyl-2-pyridin-3-yl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 943702

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of (2R)-2-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 1095907) is (2R)-2-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for (2R)-2-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for (2R)-2-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is COc1ccc(N2C(S)=C(C#N)C(=O)N[C@H]2c2cccc(OC)c2)cc1.
What is the InChIKey of (2R)-2-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is HTXJXBIAZUHQER-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-24-14-8-6-13(7-9-14)22-17(12-4-3-5-15(10-12)25-2)21-18(23)16(11-20)19(22)26/h3-10,17,26H,1-2H3,(H,21,23)/t17-/m1/s1.
What are the key properties of (2R)-2-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
(2R)-2-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 367.43 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 1095907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).