2-(1-aminoethyl)-5-chloro-3-(4-fluoro-2,6-dimethylanilino)quinazolin-4-one

C18H18ClFN4O — CID 123299615

IUPAC2-(1-aminoethyl)-5-chloro-3-(4-fluoro-2,6-dimethylanilino)quinazolin-4-one
SMILESCc1cc(F)cc(C)c1Nn1c(C(C)N)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C18H18ClFN4O/c1-9-7-12(20)8-10(2)16(9)23-24-17(11(3)21)22-14-6-4-5-13(19)15(14)18(24)25/h4-8,11,23H,21H2,1-3H3
InChIKeyMANIVEKYYWPOPZ-UHFFFAOYSA-N
MW360.82 g/mol
LogP3.70
Rot. Bonds3

About 2-(1-aminoethyl)-5-chloro-3-(4-fluoro-2,6-dimethylanilino)quinazolin-4-one

2-(1-aminoethyl)-5-chloro-3-(4-fluoro-2,6-dimethylanilino)quinazolin-4-one (PubChem CID 123299615) has the molecular formula C18H18ClFN4O and a molecular weight of 360.82 g/mol. Its IUPAC name is 2-(1-aminoethyl)-5-chloro-3-(4-fluoro-2,6-dimethylanilino)quinazolin-4-one.

Molecular Properties

Compound Name2-(1-aminoethyl)-5-chloro-3-(4-fluoro-2,6-dimethylanilino)quinazolin-4-one
PubChem CID123299615
Molecular FormulaC18H18ClFN4O
Molecular Weight360.82 g/mol
Exact Mass360.12
IUPAC Name2-(1-aminoethyl)-5-chloro-3-(4-fluoro-2,6-dimethylanilino)quinazolin-4-one
SMILESCc1cc(F)cc(C)c1Nn1c(C(C)N)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C18H18ClFN4O/c1-9-7-12(20)8-10(2)16(9)23-24-17(11(3)21)22-14-6-4-5-13(19)15(14)18(24)25/h4-8,11,23H,21H2,1-3H3
InChIKeyMANIVEKYYWPOPZ-UHFFFAOYSA-N
XLogP3.70
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-2-(1-aminoethyl)-5-chloroquinazolin-4-one
CID 123454317
2-[(1S)-1-aminopropyl]-5-chloro-3-(4-fluoroanilino)quinazolin-4-one;hydrochloride
CID 141459104
2-[(1S)-1-aminoethyl]-5-chloro-3-[3-(difluoromethyl)phenyl]quinazolin-4-one
CID 90234520
2-[(1S)-1-amino-3-methylbutyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
CID 90235635
2-(1-aminoethyl)-5-chloro-3-[(2-chlorophenyl)methyl]quinazolin-4-one
CID 155000155
2-[(1S)-1-aminoethyl]-5-chloro-3-(1H-pyrrol-2-yl)quinazolin-4-one
CID 118575357
2-(1-aminoethyl)-5-chloro-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 118573634
5-chloro-3-(4-fluoroanilino)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73331002
2-[(1S)-1-aminoethyl]-3-(3,5-dichlorophenyl)-5-fluoroquinazolin-4-one
CID 90235762
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
CID 90235844
2-(1-aminoethyl)-5-chloro-3-(2-ethoxyethyl)quinazolin-4-one
CID 118573947
tert-butyl N-[(1S)-1-[5-chloro-3-[(5-fluoro-2-pyridinyl)amino]-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 141458979

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-5-chloro-3-(4-fluoro-2,6-dimethylanilino)quinazolin-4-one?
The IUPAC name of 2-(1-aminoethyl)-5-chloro-3-(4-fluoro-2,6-dimethylanilino)quinazolin-4-one (CID 123299615) is 2-(1-aminoethyl)-5-chloro-3-(4-fluoro-2,6-dimethylanilino)quinazolin-4-one.
What is the SMILES notation for 2-(1-aminoethyl)-5-chloro-3-(4-fluoro-2,6-dimethylanilino)quinazolin-4-one?
The canonical SMILES for 2-(1-aminoethyl)-5-chloro-3-(4-fluoro-2,6-dimethylanilino)quinazolin-4-one is Cc1cc(F)cc(C)c1Nn1c(C(C)N)nc2cccc(Cl)c2c1=O.
What is the InChIKey of 2-(1-aminoethyl)-5-chloro-3-(4-fluoro-2,6-dimethylanilino)quinazolin-4-one?
The InChIKey is MANIVEKYYWPOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4O/c1-9-7-12(20)8-10(2)16(9)23-24-17(11(3)21)22-14-6-4-5-13(19)15(14)18(24)25/h4-8,11,23H,21H2,1-3H3.
What are the key properties of 2-(1-aminoethyl)-5-chloro-3-(4-fluoro-2,6-dimethylanilino)quinazolin-4-one?
2-(1-aminoethyl)-5-chloro-3-(4-fluoro-2,6-dimethylanilino)quinazolin-4-one has a molecular weight of 360.82 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-5-chloro-3-(4-fluoro-2,6-dimethylanilino)quinazolin-4-one is sourced from PubChem (CID 123299615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).