2-[(1S)-1-aminoethyl]-7-chloro-3-(1H-pyrazol-5-yl)quinazolin-4-one

C13H12ClN5O — CID 118575859

IUPAC2-[(1S)-1-aminoethyl]-7-chloro-3-(1H-pyrazol-5-yl)quinazolin-4-one
SMILESC[C@H](N)c1nc2cc(Cl)ccc2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C13H12ClN5O/c1-7(15)12-17-10-6-8(14)2-3-9(10)13(20)19(12)11-4-5-16-18-11/h2-7H,15H2,1H3,(H,16,18)/t7-/m0/s1
InChIKeyZWKQHWUUTXKYLQ-ZETCQYMHSA-N
MW289.73 g/mol
LogP1.78
Rot. Bonds2

About 2-[(1S)-1-aminoethyl]-7-chloro-3-(1H-pyrazol-5-yl)quinazolin-4-one

2-[(1S)-1-aminoethyl]-7-chloro-3-(1H-pyrazol-5-yl)quinazolin-4-one (PubChem CID 118575859) has the molecular formula C13H12ClN5O and a molecular weight of 289.73 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-7-chloro-3-(1H-pyrazol-5-yl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-7-chloro-3-(1H-pyrazol-5-yl)quinazolin-4-one
PubChem CID118575859
Molecular FormulaC13H12ClN5O
Molecular Weight289.73 g/mol
Exact Mass289.07
IUPAC Name2-[(1S)-1-aminoethyl]-7-chloro-3-(1H-pyrazol-5-yl)quinazolin-4-one
SMILESC[C@H](N)c1nc2cc(Cl)ccc2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C13H12ClN5O/c1-7(15)12-17-10-6-8(14)2-3-9(10)13(20)19(12)11-4-5-16-18-11/h2-7H,15H2,1H3,(H,16,18)/t7-/m0/s1
InChIKeyZWKQHWUUTXKYLQ-ZETCQYMHSA-N
XLogP1.78
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.73
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-aminoethyl)-5,7-difluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575704
2-(1-aminoethyl)-8-chloro-5-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575608
2-[(1S)-1-aminopropyl]-5-chloro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575431
[(1S)-1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-ethylazanium
CID 7493092
2-[(1S)-1-aminoethyl]-3-(3,5-dichlorophenyl)-5-fluoroquinazolin-4-one
CID 90235762
2-(1-amino-2-methylpropyl)-3-benzyl-7-chloroquinazolin-4-one
CID 22238798
2-[(1S)-1-aminoethyl]-5-chloro-3-(1H-pyrrol-2-yl)quinazolin-4-one
CID 118575357
2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575781
7-chloro-2-[(1R)-1-(ethylamino)ethyl]-3-(4-methylphenyl)quinazolin-4-one
CID 769847
[(1S)-1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-(2-methoxyethyl)azanium
CID 7202114
2-[(1S)-1-aminopropyl]-5-bromo-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118576029
4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118575555

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-7-chloro-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-aminoethyl]-7-chloro-3-(1H-pyrazol-5-yl)quinazolin-4-one (CID 118575859) is 2-[(1S)-1-aminoethyl]-7-chloro-3-(1H-pyrazol-5-yl)quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-7-chloro-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-7-chloro-3-(1H-pyrazol-5-yl)quinazolin-4-one is C[C@H](N)c1nc2cc(Cl)ccc2c(=O)n1-c1ccn[nH]1.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-7-chloro-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The InChIKey is ZWKQHWUUTXKYLQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H12ClN5O/c1-7(15)12-17-10-6-8(14)2-3-9(10)13(20)19(12)11-4-5-16-18-11/h2-7H,15H2,1H3,(H,16,18)/t7-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-7-chloro-3-(1H-pyrazol-5-yl)quinazolin-4-one?
2-[(1S)-1-aminoethyl]-7-chloro-3-(1H-pyrazol-5-yl)quinazolin-4-one has a molecular weight of 289.73 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-7-chloro-3-(1H-pyrazol-5-yl)quinazolin-4-one is sourced from PubChem (CID 118575859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).