2-(1-aminoethyl)-8-chloro-5-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one

C14H12ClF2N5O — CID 118575608

IUPAC2-(1-aminoethyl)-8-chloro-5-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one
SMILESCC(N)c1nc2c(Cl)ccc(C(F)F)c2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C14H12ClF2N5O/c1-6(18)13-20-11-8(15)3-2-7(12(16)17)10(11)14(23)22(13)9-4-5-19-21-9/h2-6,12H,18H2,1H3,(H,19,21)
InChIKeyNQUZUWGZPUOAOO-UHFFFAOYSA-N
MW339.73 g/mol
LogP2.72
Rot. Bonds3

About 2-(1-aminoethyl)-8-chloro-5-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one

2-(1-aminoethyl)-8-chloro-5-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one (PubChem CID 118575608) has the molecular formula C14H12ClF2N5O and a molecular weight of 339.73 g/mol. Its IUPAC name is 2-(1-aminoethyl)-8-chloro-5-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one.

Molecular Properties

Compound Name2-(1-aminoethyl)-8-chloro-5-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one
PubChem CID118575608
Molecular FormulaC14H12ClF2N5O
Molecular Weight339.73 g/mol
Exact Mass339.07
IUPAC Name2-(1-aminoethyl)-8-chloro-5-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one
SMILESCC(N)c1nc2c(Cl)ccc(C(F)F)c2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C14H12ClF2N5O/c1-6(18)13-20-11-8(15)3-2-7(12(16)17)10(11)14(23)22(13)9-4-5-19-21-9/h2-6,12H,18H2,1H3,(H,19,21)
InChIKeyNQUZUWGZPUOAOO-UHFFFAOYSA-N
XLogP2.72
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.73
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid
CID 118576122
2,4-diamino-6-[1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118575491
2-[(1S)-1-aminoethyl]-3-(4-bromo-1H-pyrazol-5-yl)-5,8-dichloroquinazolin-4-one
CID 118576180
2-(1-aminoethyl)-5,7-difluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575704
2-[(1S)-1-aminoethyl]-7-chloro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575859
2-amino-4-[[(1S)-1-[5-chloro-8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile
CID 118575420
3,5-diamino-6-chloro-N-[(1S)-1-[5-chloro-8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]pyrazine-2-carboxamide
CID 118576281
2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575674
2-[(1S)-1-aminopropyl]-5-chloro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575431
1-[5,8-difluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid
CID 118576203
2-[1-[[2-amino-5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118576071
2-amino-4-[[(1S)-1-[8-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile
CID 118575702

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-8-chloro-5-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The IUPAC name of 2-(1-aminoethyl)-8-chloro-5-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one (CID 118575608) is 2-(1-aminoethyl)-8-chloro-5-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one.
What is the SMILES notation for 2-(1-aminoethyl)-8-chloro-5-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The canonical SMILES for 2-(1-aminoethyl)-8-chloro-5-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one is CC(N)c1nc2c(Cl)ccc(C(F)F)c2c(=O)n1-c1ccn[nH]1.
What is the InChIKey of 2-(1-aminoethyl)-8-chloro-5-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The InChIKey is NQUZUWGZPUOAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF2N5O/c1-6(18)13-20-11-8(15)3-2-7(12(16)17)10(11)14(23)22(13)9-4-5-19-21-9/h2-6,12H,18H2,1H3,(H,19,21).
What are the key properties of 2-(1-aminoethyl)-8-chloro-5-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one?
2-(1-aminoethyl)-8-chloro-5-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one has a molecular weight of 339.73 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-8-chloro-5-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one is sourced from PubChem (CID 118575608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).