6-chloro-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-4aH-quinazolin-4-one

C20H17ClN4O — CID 165414877

IUPAC6-chloro-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-4aH-quinazolin-4-one
SMILESCn1cc(-c2ccccc2)nc1CCC1=NC(=O)C2C=C(Cl)C=CC2=N1
InChIInChI=1S/C20H17ClN4O/c1-25-12-17(13-5-3-2-4-6-13)23-19(25)10-9-18-22-16-8-7-14(21)11-15(16)20(26)24-18/h2-8,11-12,15H,9-10H2,1H3
InChIKeyQVDIEEWPHJQQLO-UHFFFAOYSA-N
MW364.84 g/mol
LogP3.71
Rot. Bonds4

About 6-chloro-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-4aH-quinazolin-4-one

6-chloro-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-4aH-quinazolin-4-one (PubChem CID 165414877) has the molecular formula C20H17ClN4O and a molecular weight of 364.84 g/mol. Its IUPAC name is 6-chloro-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-4aH-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-4aH-quinazolin-4-one
PubChem CID165414877
Molecular FormulaC20H17ClN4O
Molecular Weight364.84 g/mol
Exact Mass364.11
IUPAC Name6-chloro-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-4aH-quinazolin-4-one
SMILESCn1cc(-c2ccccc2)nc1CCC1=NC(=O)C2C=C(Cl)C=CC2=N1
InChIInChI=1S/C20H17ClN4O/c1-25-12-17(13-5-3-2-4-6-13)23-19(25)10-9-18-22-16-8-7-14(21)11-15(16)20(26)24-18/h2-8,11-12,15H,9-10H2,1H3
InChIKeyQVDIEEWPHJQQLO-UHFFFAOYSA-N
XLogP3.71
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.84
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-4aH-quinazolin-4-one?
The IUPAC name of 6-chloro-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-4aH-quinazolin-4-one (CID 165414877) is 6-chloro-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-4aH-quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-4aH-quinazolin-4-one?
The canonical SMILES for 6-chloro-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-4aH-quinazolin-4-one is Cn1cc(-c2ccccc2)nc1CCC1=NC(=O)C2C=C(Cl)C=CC2=N1.
What is the InChIKey of 6-chloro-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-4aH-quinazolin-4-one?
The InChIKey is QVDIEEWPHJQQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O/c1-25-12-17(13-5-3-2-4-6-13)23-19(25)10-9-18-22-16-8-7-14(21)11-15(16)20(26)24-18/h2-8,11-12,15H,9-10H2,1H3.
What are the key properties of 6-chloro-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-4aH-quinazolin-4-one?
6-chloro-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-4aH-quinazolin-4-one has a molecular weight of 364.84 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-4aH-quinazolin-4-one is sourced from PubChem (CID 165414877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).