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

C19H16N4O3S — CID 7264372

IUPAC(2R)-3-(2-ethylphenyl)-2-(4-nitrophenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCCc1ccccc1N1C(S)=C(C#N)C(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N4O3S/c1-2-12-5-3-4-6-16(12)22-17(21-18(24)15(11-20)19(22)27)13-7-9-14(10-8-13)23(25)26/h3-10,17,27H,2H2,1H3,(H,21,24)/t17-/m1/s1
InChIKeyVTSUCKDFRRKIDI-QGZVFWFLSA-N
MW380.43 g/mol
LogP3.46
Rot. Bonds4

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

(2R)-3-(2-ethylphenyl)-2-(4-nitrophenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 7264372) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is (2R)-3-(2-ethylphenyl)-2-(4-nitrophenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name(2R)-3-(2-ethylphenyl)-2-(4-nitrophenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID7264372
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name(2R)-3-(2-ethylphenyl)-2-(4-nitrophenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCCc1ccccc1N1C(S)=C(C#N)C(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N4O3S/c1-2-12-5-3-4-6-16(12)22-17(21-18(24)15(11-20)19(22)27)13-7-9-14(10-8-13)23(25)26/h3-10,17,27H,2H2,1H3,(H,21,24)/t17-/m1/s1
InChIKeyVTSUCKDFRRKIDI-QGZVFWFLSA-N
XLogP3.46
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866250
2-(4-methoxyphenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866432
(2S)-2-(4-fluorophenyl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 713174
(2R)-2-(3-methoxy-4-propan-2-yloxyphenyl)-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 1095877
3-(4-butylphenyl)-2-(4-chlorophenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866223
2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 3931065
3-(4-ethylphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866179
3-(4-ethylphenyl)-6-oxo-2-(5-phenylfuran-2-yl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866181
2-(5-nitrothiophen-2-yl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866208
(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-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 1095901

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2-ethylphenyl)-2-(4-nitrophenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of (2R)-3-(2-ethylphenyl)-2-(4-nitrophenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 7264372) is (2R)-3-(2-ethylphenyl)-2-(4-nitrophenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for (2R)-3-(2-ethylphenyl)-2-(4-nitrophenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for (2R)-3-(2-ethylphenyl)-2-(4-nitrophenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is CCc1ccccc1N1C(S)=C(C#N)C(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-3-(2-ethylphenyl)-2-(4-nitrophenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is VTSUCKDFRRKIDI-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H16N4O3S/c1-2-12-5-3-4-6-16(12)22-17(21-18(24)15(11-20)19(22)27)13-7-9-14(10-8-13)23(25)26/h3-10,17,27H,2H2,1H3,(H,21,24)/t17-/m1/s1.
What are the key properties of (2R)-3-(2-ethylphenyl)-2-(4-nitrophenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
(2R)-3-(2-ethylphenyl)-2-(4-nitrophenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 380.43 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2-ethylphenyl)-2-(4-nitrophenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 7264372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).