3-(5-chloro-2-pyridinyl)-2-[4-(1-cyclohexylimidazol-2-yl)phenyl]quinazolin-4-one

C28H24ClN5O — CID 10050904

IUPAC3-(5-chloro-2-pyridinyl)-2-[4-(1-cyclohexylimidazol-2-yl)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccc(-c3nccn3C3CCCCC3)cc2)n1-c1ccc(Cl)cn1
InChIInChI=1S/C28H24ClN5O/c29-21-14-15-25(31-18-21)34-27(32-24-9-5-4-8-23(24)28(34)35)20-12-10-19(11-13-20)26-30-16-17-33(26)22-6-2-1-3-7-22/h4-5,8-18,22H,1-3,6-7H2
InChIKeyVMSDJUPYXZMVDX-UHFFFAOYSA-N
MW481.99 g/mol
LogP6.47
Rot. Bonds4

About 3-(5-chloro-2-pyridinyl)-2-[4-(1-cyclohexylimidazol-2-yl)phenyl]quinazolin-4-one

3-(5-chloro-2-pyridinyl)-2-[4-(1-cyclohexylimidazol-2-yl)phenyl]quinazolin-4-one (PubChem CID 10050904) has the molecular formula C28H24ClN5O and a molecular weight of 481.99 g/mol. Its IUPAC name is 3-(5-chloro-2-pyridinyl)-2-[4-(1-cyclohexylimidazol-2-yl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(5-chloro-2-pyridinyl)-2-[4-(1-cyclohexylimidazol-2-yl)phenyl]quinazolin-4-one
PubChem CID10050904
Molecular FormulaC28H24ClN5O
Molecular Weight481.99 g/mol
Exact Mass481.17
IUPAC Name3-(5-chloro-2-pyridinyl)-2-[4-(1-cyclohexylimidazol-2-yl)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccc(-c3nccn3C3CCCCC3)cc2)n1-c1ccc(Cl)cn1
InChIInChI=1S/C28H24ClN5O/c29-21-14-15-25(31-18-21)34-27(32-24-9-5-4-8-23(24)28(34)35)20-12-10-19(11-13-20)26-30-16-17-33(26)22-6-2-1-3-7-22/h4-5,8-18,22H,1-3,6-7H2
InChIKeyVMSDJUPYXZMVDX-UHFFFAOYSA-N
XLogP6.47
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.99
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-pyridinyl)-2-[4-(1-cyclohexylimidazol-2-yl)phenyl]quinazolin-4-one?
The IUPAC name of 3-(5-chloro-2-pyridinyl)-2-[4-(1-cyclohexylimidazol-2-yl)phenyl]quinazolin-4-one (CID 10050904) is 3-(5-chloro-2-pyridinyl)-2-[4-(1-cyclohexylimidazol-2-yl)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-(5-chloro-2-pyridinyl)-2-[4-(1-cyclohexylimidazol-2-yl)phenyl]quinazolin-4-one?
The canonical SMILES for 3-(5-chloro-2-pyridinyl)-2-[4-(1-cyclohexylimidazol-2-yl)phenyl]quinazolin-4-one is O=c1c2ccccc2nc(-c2ccc(-c3nccn3C3CCCCC3)cc2)n1-c1ccc(Cl)cn1.
What is the InChIKey of 3-(5-chloro-2-pyridinyl)-2-[4-(1-cyclohexylimidazol-2-yl)phenyl]quinazolin-4-one?
The InChIKey is VMSDJUPYXZMVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN5O/c29-21-14-15-25(31-18-21)34-27(32-24-9-5-4-8-23(24)28(34)35)20-12-10-19(11-13-20)26-30-16-17-33(26)22-6-2-1-3-7-22/h4-5,8-18,22H,1-3,6-7H2.
What are the key properties of 3-(5-chloro-2-pyridinyl)-2-[4-(1-cyclohexylimidazol-2-yl)phenyl]quinazolin-4-one?
3-(5-chloro-2-pyridinyl)-2-[4-(1-cyclohexylimidazol-2-yl)phenyl]quinazolin-4-one has a molecular weight of 481.99 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-pyridinyl)-2-[4-(1-cyclohexylimidazol-2-yl)phenyl]quinazolin-4-one is sourced from PubChem (CID 10050904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).