2-amino-3-[[5-(3-chlorophenyl)oxolan-2-yl]methyl]-7-phenylquinazolin-4-one

C25H22ClN3O2 — CID 118052970

IUPAC2-amino-3-[[5-(3-chlorophenyl)oxolan-2-yl]methyl]-7-phenylquinazolin-4-one
SMILESNc1nc2cc(-c3ccccc3)ccc2c(=O)n1CC1CCC(c2cccc(Cl)c2)O1
InChIInChI=1S/C25H22ClN3O2/c26-19-8-4-7-18(13-19)23-12-10-20(31-23)15-29-24(30)21-11-9-17(14-22(21)28-25(29)27)16-5-2-1-3-6-16/h1-9,11,13-14,20,23H,10,12,15H2,(H2,27,28)
InChIKeyKTTYDHHGGSEJPD-UHFFFAOYSA-N
MW431.92 g/mol
LogP5.22
Rot. Bonds4

About 2-amino-3-[[5-(3-chlorophenyl)oxolan-2-yl]methyl]-7-phenylquinazolin-4-one

2-amino-3-[[5-(3-chlorophenyl)oxolan-2-yl]methyl]-7-phenylquinazolin-4-one (PubChem CID 118052970) has the molecular formula C25H22ClN3O2 and a molecular weight of 431.92 g/mol. Its IUPAC name is 2-amino-3-[[5-(3-chlorophenyl)oxolan-2-yl]methyl]-7-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-amino-3-[[5-(3-chlorophenyl)oxolan-2-yl]methyl]-7-phenylquinazolin-4-one
PubChem CID118052970
Molecular FormulaC25H22ClN3O2
Molecular Weight431.92 g/mol
Exact Mass431.14
IUPAC Name2-amino-3-[[5-(3-chlorophenyl)oxolan-2-yl]methyl]-7-phenylquinazolin-4-one
SMILESNc1nc2cc(-c3ccccc3)ccc2c(=O)n1CC1CCC(c2cccc(Cl)c2)O1
InChIInChI=1S/C25H22ClN3O2/c26-19-8-4-7-18(13-19)23-12-10-20(31-23)15-29-24(30)21-11-9-17(14-22(21)28-25(29)27)16-5-2-1-3-6-16/h1-9,11,13-14,20,23H,10,12,15H2,(H2,27,28)
InChIKeyKTTYDHHGGSEJPD-UHFFFAOYSA-N
XLogP5.22
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.92
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-[[(2R,5S)-5-phenyloxolan-2-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]quinazolin-4-one
CID 118053273
2-amino-7-(3-chlorophenyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 118053030
N-[3-[[(2S,5S)-5-naphthalen-2-yloxolan-2-yl]methyl]-4-oxo-7-phenylquinazolin-2-yl]benzamide
CID 118053171
N-[4-oxo-3-[[(2S)-5-phenyloxolan-2-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]benzamide
CID 118052952
N-[7-bromo-4-oxo-3-[[(2S)-5-phenyloxolan-2-yl]methyl]quinazolin-2-yl]benzamide
CID 118053015
2-amino-3-(oxolan-2-ylmethyl)-5,7-diphenylquinazolin-4-one
CID 118053225
3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-(3-chlorophenyl)quinazolin-4-one
CID 22058136
3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(3-chlorophenyl)quinazolin-4-one
CID 142655017
N-[7-bromo-3-[[5-(4-fluorophenyl)oxolan-2-yl]methyl]-4-oxoquinazolin-2-yl]benzamide
CID 118053020
N-[5-(dimethylamino)-4-oxo-7-phenyl-3-[(5-phenyloxolan-2-yl)methyl]quinazolin-2-yl]benzamide
CID 118053187
N-[4-oxo-5-phenoxy-7-phenyl-3-[(5-phenyloxolan-2-yl)methyl]quinazolin-2-yl]benzamide
CID 118053184
3-[[3-(aminomethyl)phenyl]methyl]-7-chloro-2-phenylquinazolin-4-one
CID 22484847

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[5-(3-chlorophenyl)oxolan-2-yl]methyl]-7-phenylquinazolin-4-one?
The IUPAC name of 2-amino-3-[[5-(3-chlorophenyl)oxolan-2-yl]methyl]-7-phenylquinazolin-4-one (CID 118052970) is 2-amino-3-[[5-(3-chlorophenyl)oxolan-2-yl]methyl]-7-phenylquinazolin-4-one.
What is the SMILES notation for 2-amino-3-[[5-(3-chlorophenyl)oxolan-2-yl]methyl]-7-phenylquinazolin-4-one?
The canonical SMILES for 2-amino-3-[[5-(3-chlorophenyl)oxolan-2-yl]methyl]-7-phenylquinazolin-4-one is Nc1nc2cc(-c3ccccc3)ccc2c(=O)n1CC1CCC(c2cccc(Cl)c2)O1.
What is the InChIKey of 2-amino-3-[[5-(3-chlorophenyl)oxolan-2-yl]methyl]-7-phenylquinazolin-4-one?
The InChIKey is KTTYDHHGGSEJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2/c26-19-8-4-7-18(13-19)23-12-10-20(31-23)15-29-24(30)21-11-9-17(14-22(21)28-25(29)27)16-5-2-1-3-6-16/h1-9,11,13-14,20,23H,10,12,15H2,(H2,27,28).
What are the key properties of 2-amino-3-[[5-(3-chlorophenyl)oxolan-2-yl]methyl]-7-phenylquinazolin-4-one?
2-amino-3-[[5-(3-chlorophenyl)oxolan-2-yl]methyl]-7-phenylquinazolin-4-one has a molecular weight of 431.92 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[5-(3-chlorophenyl)oxolan-2-yl]methyl]-7-phenylquinazolin-4-one is sourced from PubChem (CID 118052970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).