2-(1-aminoethyl)-5-chloro-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-4-one

C15H17ClF3N5O — CID 174822041

IUPAC2-(1-aminoethyl)-5-chloro-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-4-one
SMILESCC(N)c1nc2cccc(Cl)c2c(=O)n1N1CCNC(C(F)(F)F)C1
InChIInChI=1S/C15H17ClF3N5O/c1-8(20)13-22-10-4-2-3-9(16)12(10)14(25)24(13)23-6-5-21-11(7-23)15(17,18)19/h2-4,8,11,21H,5-7,20H2,1H3
InChIKeyWGIUEEHWQNGQQQ-UHFFFAOYSA-N
MW375.78 g/mol
LogP1.54
Rot. Bonds2

About 2-(1-aminoethyl)-5-chloro-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-4-one

2-(1-aminoethyl)-5-chloro-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-4-one (PubChem CID 174822041) has the molecular formula C15H17ClF3N5O and a molecular weight of 375.78 g/mol. Its IUPAC name is 2-(1-aminoethyl)-5-chloro-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-4-one.

Molecular Properties

Compound Name2-(1-aminoethyl)-5-chloro-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-4-one
PubChem CID174822041
Molecular FormulaC15H17ClF3N5O
Molecular Weight375.78 g/mol
Exact Mass375.11
IUPAC Name2-(1-aminoethyl)-5-chloro-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-4-one
SMILESCC(N)c1nc2cccc(Cl)c2c(=O)n1N1CCNC(C(F)(F)F)C1
InChIInChI=1S/C15H17ClF3N5O/c1-8(20)13-22-10-4-2-3-9(16)12(10)14(25)24(13)23-6-5-21-11(7-23)15(17,18)19/h2-4,8,11,21H,5-7,20H2,1H3
InChIKeyWGIUEEHWQNGQQQ-UHFFFAOYSA-N
XLogP1.54
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.78
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-5-chloro-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-4-one?
The IUPAC name of 2-(1-aminoethyl)-5-chloro-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-4-one (CID 174822041) is 2-(1-aminoethyl)-5-chloro-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-4-one.
What is the SMILES notation for 2-(1-aminoethyl)-5-chloro-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-4-one?
The canonical SMILES for 2-(1-aminoethyl)-5-chloro-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-4-one is CC(N)c1nc2cccc(Cl)c2c(=O)n1N1CCNC(C(F)(F)F)C1.
What is the InChIKey of 2-(1-aminoethyl)-5-chloro-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-4-one?
The InChIKey is WGIUEEHWQNGQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3N5O/c1-8(20)13-22-10-4-2-3-9(16)12(10)14(25)24(13)23-6-5-21-11(7-23)15(17,18)19/h2-4,8,11,21H,5-7,20H2,1H3.
What are the key properties of 2-(1-aminoethyl)-5-chloro-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-4-one?
2-(1-aminoethyl)-5-chloro-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-4-one has a molecular weight of 375.78 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-5-chloro-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-4-one is sourced from PubChem (CID 174822041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).