2-[(1S)-1-aminopropyl]-5-chloro-3-(4-fluoroanilino)quinazolin-4-one;hydrochloride

C17H17Cl2FN4O — CID 141459104

IUPAC2-[(1S)-1-aminopropyl]-5-chloro-3-(4-fluoroanilino)quinazolin-4-one;hydrochloride
SMILESCC[C@H](N)c1nc2cccc(Cl)c2c(=O)n1Nc1ccc(F)cc1.Cl
InChIInChI=1S/C17H16ClFN4O.ClH/c1-2-13(20)16-21-14-5-3-4-12(18)15(14)17(24)23(16)22-11-8-6-10(19)7-9-11;/h3-9,13,22H,2,20H2,1H3;1H/t13-;/m0./s1
InChIKeyGTLDQPRCMXAJHE-ZOWNYOTGSA-N
MW383.25 g/mol
LogP3.90
Rot. Bonds4

About 2-[(1S)-1-aminopropyl]-5-chloro-3-(4-fluoroanilino)quinazolin-4-one;hydrochloride

2-[(1S)-1-aminopropyl]-5-chloro-3-(4-fluoroanilino)quinazolin-4-one;hydrochloride (PubChem CID 141459104) has the molecular formula C17H17Cl2FN4O and a molecular weight of 383.25 g/mol. Its IUPAC name is 2-[(1S)-1-aminopropyl]-5-chloro-3-(4-fluoroanilino)quinazolin-4-one;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-aminopropyl]-5-chloro-3-(4-fluoroanilino)quinazolin-4-one;hydrochloride
PubChem CID141459104
Molecular FormulaC17H17Cl2FN4O
Molecular Weight383.25 g/mol
Exact Mass382.08
IUPAC Name2-[(1S)-1-aminopropyl]-5-chloro-3-(4-fluoroanilino)quinazolin-4-one;hydrochloride
SMILESCC[C@H](N)c1nc2cccc(Cl)c2c(=O)n1Nc1ccc(F)cc1.Cl
InChIInChI=1S/C17H16ClFN4O.ClH/c1-2-13(20)16-21-14-5-3-4-12(18)15(14)17(24)23(16)22-11-8-6-10(19)7-9-11;/h3-9,13,22H,2,20H2,1H3;1H/t13-;/m0./s1
InChIKeyGTLDQPRCMXAJHE-ZOWNYOTGSA-N
XLogP3.90
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1S)-1-aminopropyl]-5-fluoro-3-(pyridin-4-ylamino)quinazolin-4-one
CID 141458993
2-[(1S)-1-aminopropyl]-5-fluoro-3-(3-fluoroanilino)quinazolin-4-one
CID 141458977
5-chloro-3-(4-fluoroanilino)-2-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one;ethane
CID 144566856
2-(1-aminopropyl)-5-chloro-3-phenylquinazolin-4-one;hydrochloride
CID 155191424
5-chloro-3-(4-fluoroanilino)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73331002
2-(1-aminoethyl)-5-chloro-3-(4-fluoro-2,6-dimethylanilino)quinazolin-4-one
CID 123299615
2-[(1S)-1-aminopropyl]-5-chloro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575431
3-anilino-5-chloro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 90063422
5-chloro-2-[1-(7H-purin-6-ylamino)propyl]-3-(pyridin-4-ylamino)quinazolin-4-one
CID 73331433
3-amino-2-(1-aminoethyl)-5-chloroquinazolin-4-one
CID 123454317
2-(1-aminoethyl)-5-chloro-3-(2-ethoxyethyl)quinazolin-4-one
CID 118573947
2-[(1S)-1-amino-3-methylbutyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
CID 90235635

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminopropyl]-5-chloro-3-(4-fluoroanilino)quinazolin-4-one;hydrochloride?
The IUPAC name of 2-[(1S)-1-aminopropyl]-5-chloro-3-(4-fluoroanilino)quinazolin-4-one;hydrochloride (CID 141459104) is 2-[(1S)-1-aminopropyl]-5-chloro-3-(4-fluoroanilino)quinazolin-4-one;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-aminopropyl]-5-chloro-3-(4-fluoroanilino)quinazolin-4-one;hydrochloride?
The canonical SMILES for 2-[(1S)-1-aminopropyl]-5-chloro-3-(4-fluoroanilino)quinazolin-4-one;hydrochloride is CC[C@H](N)c1nc2cccc(Cl)c2c(=O)n1Nc1ccc(F)cc1.Cl.
What is the InChIKey of 2-[(1S)-1-aminopropyl]-5-chloro-3-(4-fluoroanilino)quinazolin-4-one;hydrochloride?
The InChIKey is GTLDQPRCMXAJHE-ZOWNYOTGSA-N. The full InChI is InChI=1S/C17H16ClFN4O.ClH/c1-2-13(20)16-21-14-5-3-4-12(18)15(14)17(24)23(16)22-11-8-6-10(19)7-9-11;/h3-9,13,22H,2,20H2,1H3;1H/t13-;/m0./s1.
What are the key properties of 2-[(1S)-1-aminopropyl]-5-chloro-3-(4-fluoroanilino)quinazolin-4-one;hydrochloride?
2-[(1S)-1-aminopropyl]-5-chloro-3-(4-fluoroanilino)quinazolin-4-one;hydrochloride has a molecular weight of 383.25 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminopropyl]-5-chloro-3-(4-fluoroanilino)quinazolin-4-one;hydrochloride is sourced from PubChem (CID 141459104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).