7-chloro-2-[(1S)-1-(3-methylbutylamino)ethyl]-3-(4-methylphenyl)quinazolin-4-one

C22H26ClN3O — CID 1055158

IUPAC7-chloro-2-[(1S)-1-(3-methylbutylamino)ethyl]-3-(4-methylphenyl)quinazolin-4-one
SMILESCc1ccc(-n2c([C@H](C)NCCC(C)C)nc3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C22H26ClN3O/c1-14(2)11-12-24-16(4)21-25-20-13-17(23)7-10-19(20)22(27)26(21)18-8-5-15(3)6-9-18/h5-10,13-14,16,24H,11-12H2,1-4H3/t16-/m0/s1
InChIKeyDSSZSZSCNVLZJL-INIZCTEOSA-N
MW383.92 g/mol
LogP5.04
Rot. Bonds6

About 7-chloro-2-[(1S)-1-(3-methylbutylamino)ethyl]-3-(4-methylphenyl)quinazolin-4-one

7-chloro-2-[(1S)-1-(3-methylbutylamino)ethyl]-3-(4-methylphenyl)quinazolin-4-one (PubChem CID 1055158) has the molecular formula C22H26ClN3O and a molecular weight of 383.92 g/mol. Its IUPAC name is 7-chloro-2-[(1S)-1-(3-methylbutylamino)ethyl]-3-(4-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[(1S)-1-(3-methylbutylamino)ethyl]-3-(4-methylphenyl)quinazolin-4-one
PubChem CID1055158
Molecular FormulaC22H26ClN3O
Molecular Weight383.92 g/mol
Exact Mass383.18
IUPAC Name7-chloro-2-[(1S)-1-(3-methylbutylamino)ethyl]-3-(4-methylphenyl)quinazolin-4-one
SMILESCc1ccc(-n2c([C@H](C)NCCC(C)C)nc3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C22H26ClN3O/c1-14(2)11-12-24-16(4)21-25-20-13-17(23)7-10-19(20)22(27)26(21)18-8-5-15(3)6-9-18/h5-10,13-14,16,24H,11-12H2,1-4H3/t16-/m0/s1
InChIKeyDSSZSZSCNVLZJL-INIZCTEOSA-N
XLogP5.04
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.92
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-2-[(1R)-1-(ethylamino)ethyl]-3-(4-methylphenyl)quinazolin-4-one
CID 769847
3-(4-chlorophenyl)-2-[(1R)-1-(3-methylbutylamino)ethyl]quinazolin-4-one
CID 1052024
[(1S)-1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-ethylazanium
CID 7493092
2-chloro-N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)acetamide
CID 5108411
2-chloro-N-[(1S)-1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylacetamide
CID 1060367
N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N,2-dimethylpropanamide
CID 42720050
N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-methyl-N-propylbutanamide
CID 42720107
7-chloro-3-methyl-2-[(1R)-1-(2-methylpropylamino)ethyl]quinazolin-4-one
CID 769633
1-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methylphenyl)-1-propylurea
CID 3536960
N-[(1R)-1-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide
CID 175863163
N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylnaphthalene-1-carboxamide
CID 42720060
2-[1-(benzylamino)ethyl]-3-(4-chlorophenyl)quinazolin-4-one
CID 4266946

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(1S)-1-(3-methylbutylamino)ethyl]-3-(4-methylphenyl)quinazolin-4-one?
The IUPAC name of 7-chloro-2-[(1S)-1-(3-methylbutylamino)ethyl]-3-(4-methylphenyl)quinazolin-4-one (CID 1055158) is 7-chloro-2-[(1S)-1-(3-methylbutylamino)ethyl]-3-(4-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[(1S)-1-(3-methylbutylamino)ethyl]-3-(4-methylphenyl)quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[(1S)-1-(3-methylbutylamino)ethyl]-3-(4-methylphenyl)quinazolin-4-one is Cc1ccc(-n2c([C@H](C)NCCC(C)C)nc3cc(Cl)ccc3c2=O)cc1.
What is the InChIKey of 7-chloro-2-[(1S)-1-(3-methylbutylamino)ethyl]-3-(4-methylphenyl)quinazolin-4-one?
The InChIKey is DSSZSZSCNVLZJL-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26ClN3O/c1-14(2)11-12-24-16(4)21-25-20-13-17(23)7-10-19(20)22(27)26(21)18-8-5-15(3)6-9-18/h5-10,13-14,16,24H,11-12H2,1-4H3/t16-/m0/s1.
What are the key properties of 7-chloro-2-[(1S)-1-(3-methylbutylamino)ethyl]-3-(4-methylphenyl)quinazolin-4-one?
7-chloro-2-[(1S)-1-(3-methylbutylamino)ethyl]-3-(4-methylphenyl)quinazolin-4-one has a molecular weight of 383.92 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(1S)-1-(3-methylbutylamino)ethyl]-3-(4-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 1055158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).