4-[(2R)-2-aminobut-3-ynyl]-1-(2-chlorophenyl)-7-cyclopropylquinazolin-2-one

C21H18ClN3O — CID 175429137

IUPAC4-[(2R)-2-aminobut-3-ynyl]-1-(2-chlorophenyl)-7-cyclopropylquinazolin-2-one
SMILESC#C[C@H](N)Cc1nc(=O)n(-c2ccccc2Cl)c2cc(C3CC3)ccc12
InChIInChI=1S/C21H18ClN3O/c1-2-15(23)12-18-16-10-9-14(13-7-8-13)11-20(16)25(21(26)24-18)19-6-4-3-5-17(19)22/h1,3-6,9-11,13,15H,7-8,12,23H2/t15-/m0/s1
InChIKeyKKCSDCPYBMUNHW-HNNXBMFYSA-N
MW363.85 g/mol
LogP3.42
Rot. Bonds4

About 4-[(2R)-2-aminobut-3-ynyl]-1-(2-chlorophenyl)-7-cyclopropylquinazolin-2-one

4-[(2R)-2-aminobut-3-ynyl]-1-(2-chlorophenyl)-7-cyclopropylquinazolin-2-one (PubChem CID 175429137) has the molecular formula C21H18ClN3O and a molecular weight of 363.85 g/mol. Its IUPAC name is 4-[(2R)-2-aminobut-3-ynyl]-1-(2-chlorophenyl)-7-cyclopropylquinazolin-2-one.

Molecular Properties

Compound Name4-[(2R)-2-aminobut-3-ynyl]-1-(2-chlorophenyl)-7-cyclopropylquinazolin-2-one
PubChem CID175429137
Molecular FormulaC21H18ClN3O
Molecular Weight363.85 g/mol
Exact Mass363.11
IUPAC Name4-[(2R)-2-aminobut-3-ynyl]-1-(2-chlorophenyl)-7-cyclopropylquinazolin-2-one
SMILESC#C[C@H](N)Cc1nc(=O)n(-c2ccccc2Cl)c2cc(C3CC3)ccc12
InChIInChI=1S/C21H18ClN3O/c1-2-15(23)12-18-16-10-9-14(13-7-8-13)11-20(16)25(21(26)24-18)19-6-4-3-5-17(19)22/h1,3-6,9-11,13,15H,7-8,12,23H2/t15-/m0/s1
InChIKeyKKCSDCPYBMUNHW-HNNXBMFYSA-N
XLogP3.42
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorophenyl)-7-cyclopropyl-4-pentylquinazolin-2-one
CID 158836321
6-chloro-1-(2-chlorophenyl)-7-cyclopropyl-4-[(3R)-3-hydroxybutyl]quinazolin-2-one
CID 157209085
1-(2-chlorophenyl)-7-cyclopropyl-4,5-dimethylquinazolin-2-one
CID 157288859
1-(2-chlorophenyl)-4-(cyclopropylmethylamino)-7-(1-fluoroethyl)quinazolin-2-one;hydrofluoride
CID 160669496
7-bromo-1-(2-chlorophenyl)-4-(cyclopropylmethylamino)-6-fluoroquinazolin-2-one
CID 151034532
1-(2-chlorophenyl)-4-(cyclopropylmethylamino)-7-(trifluoromethoxy)quinazolin-2-one
CID 148724212
7-cyclopropyl-1-(2-methylphenyl)-4-(1,2-thiazol-4-ylamino)quinazolin-2-one
CID 151975239
4-amino-1-(2-chlorophenyl)-7-(trifluoromethoxy)quinazolin-2-one
CID 147238184
6-chloro-1-(2-chlorophenyl)-4-(cyclopropylmethylamino)-7-(trifluoromethyl)quinazolin-2-one
CID 150054326
4-chloro-7-cyclopropyl-5-methoxy-1-(2-methylphenyl)quinazolin-2-one
CID 150905726
7-cyclopropyl-4-(methylamino)-1-prop-2-ynylquinazolin-2-one
CID 162388356
7-chloro-1-(2-chlorophenyl)-6-fluoro-4-(methylamino)quinazolin-2-one
CID 159860748

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-aminobut-3-ynyl]-1-(2-chlorophenyl)-7-cyclopropylquinazolin-2-one?
The IUPAC name of 4-[(2R)-2-aminobut-3-ynyl]-1-(2-chlorophenyl)-7-cyclopropylquinazolin-2-one (CID 175429137) is 4-[(2R)-2-aminobut-3-ynyl]-1-(2-chlorophenyl)-7-cyclopropylquinazolin-2-one.
What is the SMILES notation for 4-[(2R)-2-aminobut-3-ynyl]-1-(2-chlorophenyl)-7-cyclopropylquinazolin-2-one?
The canonical SMILES for 4-[(2R)-2-aminobut-3-ynyl]-1-(2-chlorophenyl)-7-cyclopropylquinazolin-2-one is C#C[C@H](N)Cc1nc(=O)n(-c2ccccc2Cl)c2cc(C3CC3)ccc12.
What is the InChIKey of 4-[(2R)-2-aminobut-3-ynyl]-1-(2-chlorophenyl)-7-cyclopropylquinazolin-2-one?
The InChIKey is KKCSDCPYBMUNHW-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H18ClN3O/c1-2-15(23)12-18-16-10-9-14(13-7-8-13)11-20(16)25(21(26)24-18)19-6-4-3-5-17(19)22/h1,3-6,9-11,13,15H,7-8,12,23H2/t15-/m0/s1.
What are the key properties of 4-[(2R)-2-aminobut-3-ynyl]-1-(2-chlorophenyl)-7-cyclopropylquinazolin-2-one?
4-[(2R)-2-aminobut-3-ynyl]-1-(2-chlorophenyl)-7-cyclopropylquinazolin-2-one has a molecular weight of 363.85 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-aminobut-3-ynyl]-1-(2-chlorophenyl)-7-cyclopropylquinazolin-2-one is sourced from PubChem (CID 175429137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).