6-(3-chloro-4-methylphenyl)-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]-2-oxo-1H-pyridine-3-carbonitrile

C28H19ClN4O2 — CID 172970754

IUPAC6-(3-chloro-4-methylphenyl)-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1ccc(-n2c(-c3cc(-c4ccc(C)c(Cl)c4)[nH]c(=O)c3C#N)nc3ccccc3c2=O)cc1
InChIInChI=1S/C28H19ClN4O2/c1-16-7-11-19(12-8-16)33-26(31-24-6-4-3-5-20(24)28(33)35)21-14-25(32-27(34)22(21)15-30)18-10-9-17(2)23(29)13-18/h3-14H,1-2H3,(H,32,34)
InChIKeyLWMSEAMXRJBGBV-UHFFFAOYSA-N
MW478.94 g/mol
LogP5.55
Rot. Bonds3

About 6-(3-chloro-4-methylphenyl)-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]-2-oxo-1H-pyridine-3-carbonitrile

6-(3-chloro-4-methylphenyl)-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 172970754) has the molecular formula C28H19ClN4O2 and a molecular weight of 478.94 g/mol. Its IUPAC name is 6-(3-chloro-4-methylphenyl)-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(3-chloro-4-methylphenyl)-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID172970754
Molecular FormulaC28H19ClN4O2
Molecular Weight478.94 g/mol
Exact Mass478.12
IUPAC Name6-(3-chloro-4-methylphenyl)-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1ccc(-n2c(-c3cc(-c4ccc(C)c(Cl)c4)[nH]c(=O)c3C#N)nc3ccccc3c2=O)cc1
InChIInChI=1S/C28H19ClN4O2/c1-16-7-11-19(12-8-16)33-26(31-24-6-4-3-5-20(24)28(33)35)21-14-25(32-27(34)22(21)15-30)18-10-9-17(2)23(29)13-18/h3-14H,1-2H3,(H,32,34)
InChIKeyLWMSEAMXRJBGBV-UHFFFAOYSA-N
XLogP5.55
TPSA91.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.94
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(3-chloro-4-methylphenyl)diazenyl]-3-(4-methylphenyl)-2-phenylquinazolin-4-one
CID 169408686
6-(3,4-dichlorophenyl)-4-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656656
6-(3,4-dichlorophenyl)-4-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 1475472
4-(3-bromo-2-fluorophenyl)-6-(3,4-dichlorophenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19657039
4-(2-chlorophenyl)-6-(2,4-dimethylphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656970
4-(3-methylphenyl)-6-(4-methylphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656626
2-(4-chlorophenyl)-3-(4-hydroxyphenyl)quinazolin-4-one
CID 23854030
3-[3,5-bis(4-oxo-2-phenylquinazolin-3-yl)phenyl]-2-phenylquinazolin-4-one
CID 121247436
N-(3-chloro-4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1304820
4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 2825970
2-oxo-6-phenyl-4-pyridin-4-yl-1H-pyridine-3-carbonitrile
CID 134820680
ethane;2-(3-methylphenyl)-3-phenylquinazolin-4-one
CID 142888475

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-methylphenyl)-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-(3-chloro-4-methylphenyl)-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]-2-oxo-1H-pyridine-3-carbonitrile (CID 172970754) is 6-(3-chloro-4-methylphenyl)-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-(3-chloro-4-methylphenyl)-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-(3-chloro-4-methylphenyl)-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]-2-oxo-1H-pyridine-3-carbonitrile is Cc1ccc(-n2c(-c3cc(-c4ccc(C)c(Cl)c4)[nH]c(=O)c3C#N)nc3ccccc3c2=O)cc1.
What is the InChIKey of 6-(3-chloro-4-methylphenyl)-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is LWMSEAMXRJBGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClN4O2/c1-16-7-11-19(12-8-16)33-26(31-24-6-4-3-5-20(24)28(33)35)21-14-25(32-27(34)22(21)15-30)18-10-9-17(2)23(29)13-18/h3-14H,1-2H3,(H,32,34).
What are the key properties of 6-(3-chloro-4-methylphenyl)-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]-2-oxo-1H-pyridine-3-carbonitrile?
6-(3-chloro-4-methylphenyl)-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 478.94 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-methylphenyl)-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 172970754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).