3-benzhydryl-2-methyl-4-oxoquinazoline-6-carbonitrile

C23H17N3O — CID 58186973

IUPAC3-benzhydryl-2-methyl-4-oxoquinazoline-6-carbonitrile
SMILESCc1nc2ccc(C#N)cc2c(=O)n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H17N3O/c1-16-25-21-13-12-17(15-24)14-20(21)23(27)26(16)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-14,22H,1H3
InChIKeyLTGOUXJYPIJOQP-UHFFFAOYSA-N
MW351.41 g/mol
LogP4.21
Rot. Bonds3

About 3-benzhydryl-2-methyl-4-oxoquinazoline-6-carbonitrile

3-benzhydryl-2-methyl-4-oxoquinazoline-6-carbonitrile (PubChem CID 58186973) has the molecular formula C23H17N3O and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-benzhydryl-2-methyl-4-oxoquinazoline-6-carbonitrile.

Molecular Properties

Compound Name3-benzhydryl-2-methyl-4-oxoquinazoline-6-carbonitrile
PubChem CID58186973
Molecular FormulaC23H17N3O
Molecular Weight351.41 g/mol
Exact Mass351.14
IUPAC Name3-benzhydryl-2-methyl-4-oxoquinazoline-6-carbonitrile
SMILESCc1nc2ccc(C#N)cc2c(=O)n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H17N3O/c1-16-25-21-13-12-17(15-24)14-20(21)23(27)26(16)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-14,22H,1H3
InChIKeyLTGOUXJYPIJOQP-UHFFFAOYSA-N
XLogP4.21
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-2-methyl-4-oxoquinazoline-6-carbonitrile?
The IUPAC name of 3-benzhydryl-2-methyl-4-oxoquinazoline-6-carbonitrile (CID 58186973) is 3-benzhydryl-2-methyl-4-oxoquinazoline-6-carbonitrile.
What is the SMILES notation for 3-benzhydryl-2-methyl-4-oxoquinazoline-6-carbonitrile?
The canonical SMILES for 3-benzhydryl-2-methyl-4-oxoquinazoline-6-carbonitrile is Cc1nc2ccc(C#N)cc2c(=O)n1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-benzhydryl-2-methyl-4-oxoquinazoline-6-carbonitrile?
The InChIKey is LTGOUXJYPIJOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O/c1-16-25-21-13-12-17(15-24)14-20(21)23(27)26(16)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-14,22H,1H3.
What are the key properties of 3-benzhydryl-2-methyl-4-oxoquinazoline-6-carbonitrile?
3-benzhydryl-2-methyl-4-oxoquinazoline-6-carbonitrile has a molecular weight of 351.41 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-2-methyl-4-oxoquinazoline-6-carbonitrile is sourced from PubChem (CID 58186973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).