2-(1-aminoethyl)-8-chloro-6-fluoro-3-(1H-pyrazol-4-yl)quinazolin-4-one

C13H11ClFN5O — CID 118575795

IUPAC2-(1-aminoethyl)-8-chloro-6-fluoro-3-(1H-pyrazol-4-yl)quinazolin-4-one
SMILESCC(N)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1cn[nH]c1
InChIInChI=1S/C13H11ClFN5O/c1-6(16)12-19-11-9(2-7(15)3-10(11)14)13(21)20(12)8-4-17-18-5-8/h2-6H,16H2,1H3,(H,17,18)
InChIKeyLGEINPISWIIEOE-UHFFFAOYSA-N
MW307.72 g/mol
LogP1.92
Rot. Bonds2

About 2-(1-aminoethyl)-8-chloro-6-fluoro-3-(1H-pyrazol-4-yl)quinazolin-4-one

2-(1-aminoethyl)-8-chloro-6-fluoro-3-(1H-pyrazol-4-yl)quinazolin-4-one (PubChem CID 118575795) has the molecular formula C13H11ClFN5O and a molecular weight of 307.72 g/mol. Its IUPAC name is 2-(1-aminoethyl)-8-chloro-6-fluoro-3-(1H-pyrazol-4-yl)quinazolin-4-one.

Molecular Properties

Compound Name2-(1-aminoethyl)-8-chloro-6-fluoro-3-(1H-pyrazol-4-yl)quinazolin-4-one
PubChem CID118575795
Molecular FormulaC13H11ClFN5O
Molecular Weight307.72 g/mol
Exact Mass307.06
IUPAC Name2-(1-aminoethyl)-8-chloro-6-fluoro-3-(1H-pyrazol-4-yl)quinazolin-4-one
SMILESCC(N)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1cn[nH]c1
InChIInChI=1S/C13H11ClFN5O/c1-6(16)12-19-11-9(2-7(15)3-10(11)14)13(21)20(12)8-4-17-18-5-8/h2-6H,16H2,1H3,(H,17,18)
InChIKeyLGEINPISWIIEOE-UHFFFAOYSA-N
XLogP1.92
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.72
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-8-chloro-6-fluoro-3-(1H-pyrazol-4-yl)quinazolin-4-one?
The IUPAC name of 2-(1-aminoethyl)-8-chloro-6-fluoro-3-(1H-pyrazol-4-yl)quinazolin-4-one (CID 118575795) is 2-(1-aminoethyl)-8-chloro-6-fluoro-3-(1H-pyrazol-4-yl)quinazolin-4-one.
What is the SMILES notation for 2-(1-aminoethyl)-8-chloro-6-fluoro-3-(1H-pyrazol-4-yl)quinazolin-4-one?
The canonical SMILES for 2-(1-aminoethyl)-8-chloro-6-fluoro-3-(1H-pyrazol-4-yl)quinazolin-4-one is CC(N)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1cn[nH]c1.
What is the InChIKey of 2-(1-aminoethyl)-8-chloro-6-fluoro-3-(1H-pyrazol-4-yl)quinazolin-4-one?
The InChIKey is LGEINPISWIIEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN5O/c1-6(16)12-19-11-9(2-7(15)3-10(11)14)13(21)20(12)8-4-17-18-5-8/h2-6H,16H2,1H3,(H,17,18).
What are the key properties of 2-(1-aminoethyl)-8-chloro-6-fluoro-3-(1H-pyrazol-4-yl)quinazolin-4-one?
2-(1-aminoethyl)-8-chloro-6-fluoro-3-(1H-pyrazol-4-yl)quinazolin-4-one has a molecular weight of 307.72 g/mol, XLogP of 1.92, 2 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-6-fluoro-3-(1H-pyrazol-4-yl)quinazolin-4-one is sourced from PubChem (CID 118575795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).