2-(1-aminoethyl)-5,7-difluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one

C13H11F2N5O — CID 118575704

IUPAC2-(1-aminoethyl)-5,7-difluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
SMILESCC(N)c1nc2cc(F)cc(F)c2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C13H11F2N5O/c1-6(16)12-18-9-5-7(14)4-8(15)11(9)13(21)20(12)10-2-3-17-19-10/h2-6H,16H2,1H3,(H,17,19)
InChIKeyTVSLUDDXHDCANO-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.41
Rot. Bonds2

About 2-(1-aminoethyl)-5,7-difluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one

2-(1-aminoethyl)-5,7-difluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one (PubChem CID 118575704) has the molecular formula C13H11F2N5O and a molecular weight of 291.26 g/mol. Its IUPAC name is 2-(1-aminoethyl)-5,7-difluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one.

Molecular Properties

Compound Name2-(1-aminoethyl)-5,7-difluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
PubChem CID118575704
Molecular FormulaC13H11F2N5O
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name2-(1-aminoethyl)-5,7-difluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
SMILESCC(N)c1nc2cc(F)cc(F)c2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C13H11F2N5O/c1-6(16)12-18-9-5-7(14)4-8(15)11(9)13(21)20(12)10-2-3-17-19-10/h2-6H,16H2,1H3,(H,17,19)
InChIKeyTVSLUDDXHDCANO-UHFFFAOYSA-N
XLogP1.41
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1S)-1-aminoethyl]-7-chloro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575859
2-(1-aminoethyl)-8-chloro-5-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575608
2-[(1S)-1-aminoethyl]-3-(3,5-dichlorophenyl)-5-fluoroquinazolin-4-one
CID 90235762
2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-fluoro-5-methylquinazolin-4-one
CID 90234981
1-[5,8-difluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid
CID 118576203
2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-5-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118576214
2-[(1S)-1-aminopropyl]-5-bromo-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118576029
2-[(1S)-1-aminopropyl]-5-chloro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575431
2-(1-aminoethyl)-3-(3,5-difluorophenyl)-5-(trifluoromethyl)quinazolin-4-one
CID 90233051
2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-5-methylsulfonylquinazolin-4-one
CID 90235143
2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carbonitrile
CID 90235732
2-(1-aminoethyl)-5-bromo-3-(3-fluorophenyl)quinazolin-4-one
CID 90235944

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-5,7-difluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The IUPAC name of 2-(1-aminoethyl)-5,7-difluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one (CID 118575704) is 2-(1-aminoethyl)-5,7-difluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one.
What is the SMILES notation for 2-(1-aminoethyl)-5,7-difluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The canonical SMILES for 2-(1-aminoethyl)-5,7-difluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one is CC(N)c1nc2cc(F)cc(F)c2c(=O)n1-c1ccn[nH]1.
What is the InChIKey of 2-(1-aminoethyl)-5,7-difluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The InChIKey is TVSLUDDXHDCANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N5O/c1-6(16)12-18-9-5-7(14)4-8(15)11(9)13(21)20(12)10-2-3-17-19-10/h2-6H,16H2,1H3,(H,17,19).
What are the key properties of 2-(1-aminoethyl)-5,7-difluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one?
2-(1-aminoethyl)-5,7-difluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one has a molecular weight of 291.26 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-5,7-difluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one is sourced from PubChem (CID 118575704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).