2-[(1S)-1-aminopropyl]-5-bromo-3-(1H-pyrazol-5-yl)quinazolin-4-one

C14H14BrN5O — CID 118576029

IUPAC2-[(1S)-1-aminopropyl]-5-bromo-3-(1H-pyrazol-5-yl)quinazolin-4-one
SMILESCC[C@H](N)c1nc2cccc(Br)c2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C14H14BrN5O/c1-2-9(16)13-18-10-5-3-4-8(15)12(10)14(21)20(13)11-6-7-17-19-11/h3-7,9H,2,16H2,1H3,(H,17,19)/t9-/m0/s1
InChIKeyWGIOIBILTDVMAD-VIFPVBQESA-N
MW348.20 g/mol
LogP2.28
Rot. Bonds3

About 2-[(1S)-1-aminopropyl]-5-bromo-3-(1H-pyrazol-5-yl)quinazolin-4-one

2-[(1S)-1-aminopropyl]-5-bromo-3-(1H-pyrazol-5-yl)quinazolin-4-one (PubChem CID 118576029) has the molecular formula C14H14BrN5O and a molecular weight of 348.20 g/mol. Its IUPAC name is 2-[(1S)-1-aminopropyl]-5-bromo-3-(1H-pyrazol-5-yl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-aminopropyl]-5-bromo-3-(1H-pyrazol-5-yl)quinazolin-4-one
PubChem CID118576029
Molecular FormulaC14H14BrN5O
Molecular Weight348.20 g/mol
Exact Mass347.04
IUPAC Name2-[(1S)-1-aminopropyl]-5-bromo-3-(1H-pyrazol-5-yl)quinazolin-4-one
SMILESCC[C@H](N)c1nc2cccc(Br)c2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C14H14BrN5O/c1-2-9(16)13-18-10-5-3-4-8(15)12(10)14(21)20(13)11-6-7-17-19-11/h3-7,9H,2,16H2,1H3,(H,17,19)/t9-/m0/s1
InChIKeyWGIOIBILTDVMAD-VIFPVBQESA-N
XLogP2.28
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1S)-1-aminopropyl]-5-chloro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575431
2,4-diamino-6-[[(1S)-1-[5-bromo-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile
CID 118575874
1-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]propylcarbamic acid
CID 118576305
2-(1-aminopropyl)-3-(3,5-difluorophenyl)-5-methylquinazolin-4-one
CID 90232497
2-(1-aminopropyl)-5-chloro-3-phenylquinazolin-4-one;hydrochloride
CID 155191424
2-(1-amino-2-methylpropyl)-5-bromo-3-phenylquinazolin-4-one;hydrochloride
CID 155191430
2-(1-aminopropyl)-5-(difluoromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one
CID 90233159
2-(1-aminoethyl)-5,7-difluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575704
2-(1-aminopropyl)-3-[3-(difluoromethyl)-5-fluorophenyl]-5-fluoroquinazolin-4-one
CID 90235239
2-(1-aminoethyl)-5-bromo-3-(3-fluorophenyl)quinazolin-4-one
CID 90235944
2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-5-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118576214
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-aminopropyl]-5-bromo-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-aminopropyl]-5-bromo-3-(1H-pyrazol-5-yl)quinazolin-4-one (CID 118576029) is 2-[(1S)-1-aminopropyl]-5-bromo-3-(1H-pyrazol-5-yl)quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-aminopropyl]-5-bromo-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-aminopropyl]-5-bromo-3-(1H-pyrazol-5-yl)quinazolin-4-one is CC[C@H](N)c1nc2cccc(Br)c2c(=O)n1-c1ccn[nH]1.
What is the InChIKey of 2-[(1S)-1-aminopropyl]-5-bromo-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The InChIKey is WGIOIBILTDVMAD-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14BrN5O/c1-2-9(16)13-18-10-5-3-4-8(15)12(10)14(21)20(13)11-6-7-17-19-11/h3-7,9H,2,16H2,1H3,(H,17,19)/t9-/m0/s1.
What are the key properties of 2-[(1S)-1-aminopropyl]-5-bromo-3-(1H-pyrazol-5-yl)quinazolin-4-one?
2-[(1S)-1-aminopropyl]-5-bromo-3-(1H-pyrazol-5-yl)quinazolin-4-one has a molecular weight of 348.20 g/mol, XLogP of 2.28, 3 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-bromo-3-(1H-pyrazol-5-yl)quinazolin-4-one is sourced from PubChem (CID 118576029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).