3-(4-methylphenyl)-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

C26H20N4O2S — CID 18874797

IUPAC3-(4-methylphenyl)-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCc1ccc(-c2onc3ccc(C4NC(=O)C(C#N)=C(S)N4c4ccc(C)cc4)cc23)cc1
InChIInChI=1S/C26H20N4O2S/c1-15-3-7-17(8-4-15)23-20-13-18(9-12-22(20)29-32-23)24-28-25(31)21(14-27)26(33)30(24)19-10-5-16(2)6-11-19/h3-13,24,33H,1-2H3,(H,28,31)
InChIKeyZXXXUWQRPUFQMM-UHFFFAOYSA-N
MW452.54 g/mol
LogP5.41
Rot. Bonds3

About 3-(4-methylphenyl)-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

3-(4-methylphenyl)-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 18874797) has the molecular formula C26H20N4O2S and a molecular weight of 452.54 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-(4-methylphenyl)-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID18874797
Molecular FormulaC26H20N4O2S
Molecular Weight452.54 g/mol
Exact Mass452.13
IUPAC Name3-(4-methylphenyl)-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCc1ccc(-c2onc3ccc(C4NC(=O)C(C#N)=C(S)N4c4ccc(C)cc4)cc23)cc1
InChIInChI=1S/C26H20N4O2S/c1-15-3-7-17(8-4-15)23-20-13-18(9-12-22(20)29-32-23)24-28-25(31)21(14-27)26(33)30(24)19-10-5-16(2)6-11-19/h3-13,24,33H,1-2H3,(H,28,31)
InChIKeyZXXXUWQRPUFQMM-UHFFFAOYSA-N
XLogP5.41
TPSA82.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 3-(4-methylphenyl)-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 18874797) is 3-(4-methylphenyl)-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 3-(4-methylphenyl)-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 3-(4-methylphenyl)-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is Cc1ccc(-c2onc3ccc(C4NC(=O)C(C#N)=C(S)N4c4ccc(C)cc4)cc23)cc1.
What is the InChIKey of 3-(4-methylphenyl)-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is ZXXXUWQRPUFQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O2S/c1-15-3-7-17(8-4-15)23-20-13-18(9-12-22(20)29-32-23)24-28-25(31)21(14-27)26(33)30(24)19-10-5-16(2)6-11-19/h3-13,24,33H,1-2H3,(H,28,31).
What are the key properties of 3-(4-methylphenyl)-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
3-(4-methylphenyl)-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 452.54 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 18874797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).