6-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-2-imino-4-phenyl-4,5-dihydropyrimidine-3-carbonitrile

C21H17N5O2 — CID 135482683

IUPAC6-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-2-imino-4-phenyl-4,5-dihydropyrimidine-3-carbonitrile
SMILES[H]/N=C1\N=C(c2c(O)c3ccccc3n(C)c2=O)CC(c2ccccc2)N1C#N
InChIInChI=1S/C21H17N5O2/c1-25-16-10-6-5-9-14(16)19(27)18(20(25)28)15-11-17(13-7-3-2-4-8-13)26(12-22)21(23)24-15/h2-10,17,23,27H,11H2,1H3/b23-21+
InChIKeyUKEBYIHHTKFLBY-XTQSDGFTSA-N
MW371.40 g/mol
LogP2.90
Rot. Bonds2

About 6-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-2-imino-4-phenyl-4,5-dihydropyrimidine-3-carbonitrile

6-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-2-imino-4-phenyl-4,5-dihydropyrimidine-3-carbonitrile (PubChem CID 135482683) has the molecular formula C21H17N5O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is 6-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-2-imino-4-phenyl-4,5-dihydropyrimidine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-2-imino-4-phenyl-4,5-dihydropyrimidine-3-carbonitrile
PubChem CID135482683
Molecular FormulaC21H17N5O2
Molecular Weight371.40 g/mol
Exact Mass371.14
IUPAC Name6-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-2-imino-4-phenyl-4,5-dihydropyrimidine-3-carbonitrile
SMILES[H]/N=C1\N=C(c2c(O)c3ccccc3n(C)c2=O)CC(c2ccccc2)N1C#N
InChIInChI=1S/C21H17N5O2/c1-25-16-10-6-5-9-14(16)19(27)18(20(25)28)15-11-17(13-7-3-2-4-8-13)26(12-22)21(23)24-15/h2-10,17,23,27H,11H2,1H3/b23-21+
InChIKeyUKEBYIHHTKFLBY-XTQSDGFTSA-N
XLogP2.90
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-2-imino-4-phenyl-4,5-dihydropyrimidine-3-carbonitrile?
The IUPAC name of 6-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-2-imino-4-phenyl-4,5-dihydropyrimidine-3-carbonitrile (CID 135482683) is 6-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-2-imino-4-phenyl-4,5-dihydropyrimidine-3-carbonitrile.
What is the SMILES notation for 6-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-2-imino-4-phenyl-4,5-dihydropyrimidine-3-carbonitrile?
The canonical SMILES for 6-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-2-imino-4-phenyl-4,5-dihydropyrimidine-3-carbonitrile is [H]/N=C1\N=C(c2c(O)c3ccccc3n(C)c2=O)CC(c2ccccc2)N1C#N.
What is the InChIKey of 6-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-2-imino-4-phenyl-4,5-dihydropyrimidine-3-carbonitrile?
The InChIKey is UKEBYIHHTKFLBY-XTQSDGFTSA-N. The full InChI is InChI=1S/C21H17N5O2/c1-25-16-10-6-5-9-14(16)19(27)18(20(25)28)15-11-17(13-7-3-2-4-8-13)26(12-22)21(23)24-15/h2-10,17,23,27H,11H2,1H3/b23-21+.
What are the key properties of 6-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-2-imino-4-phenyl-4,5-dihydropyrimidine-3-carbonitrile?
6-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-2-imino-4-phenyl-4,5-dihydropyrimidine-3-carbonitrile has a molecular weight of 371.40 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-2-imino-4-phenyl-4,5-dihydropyrimidine-3-carbonitrile is sourced from PubChem (CID 135482683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).