2-methyl-6-[1-[4-(3-methyl-5-oxopiperazine-1-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one

C24H24F3N5O3 — CID 178097562

IUPAC2-methyl-6-[1-[4-(3-methyl-5-oxopiperazine-1-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCc1nc2cc(C(F)(F)F)c(C(C)Nc3ccc(C(=O)N4CC(=O)NC(C)C4)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C24H24F3N5O3/c1-12-10-32(11-21(33)28-12)23(35)15-4-6-16(7-5-15)29-13(2)17-8-18-20(9-19(17)24(25,26)27)30-14(3)31-22(18)34/h4-9,12-13,29H,10-11H2,1-3H3,(H,28,33)(H,30,31,34)
InChIKeyFFIBRCPYLWHHNO-UHFFFAOYSA-N
MW487.48 g/mol
LogP3.38
Rot. Bonds4

About 2-methyl-6-[1-[4-(3-methyl-5-oxopiperazine-1-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one

2-methyl-6-[1-[4-(3-methyl-5-oxopiperazine-1-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 178097562) has the molecular formula C24H24F3N5O3 and a molecular weight of 487.48 g/mol. Its IUPAC name is 2-methyl-6-[1-[4-(3-methyl-5-oxopiperazine-1-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-6-[1-[4-(3-methyl-5-oxopiperazine-1-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID178097562
Molecular FormulaC24H24F3N5O3
Molecular Weight487.48 g/mol
Exact Mass487.18
IUPAC Name2-methyl-6-[1-[4-(3-methyl-5-oxopiperazine-1-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCc1nc2cc(C(F)(F)F)c(C(C)Nc3ccc(C(=O)N4CC(=O)NC(C)C4)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C24H24F3N5O3/c1-12-10-32(11-21(33)28-12)23(35)15-4-6-16(7-5-15)29-13(2)17-8-18-20(9-19(17)24(25,26)27)30-14(3)31-22(18)34/h4-9,12-13,29H,10-11H2,1-3H3,(H,28,33)(H,30,31,34)
InChIKeyFFIBRCPYLWHHNO-UHFFFAOYSA-N
XLogP3.38
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(1S)-1-[4-[(3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097274
2-methyl-6-[(1S)-1-[4-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098113
1-[4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethylamino]benzoyl]piperidine-3-carboxylic acid
CID 178098284
1-[4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethylamino]benzoyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 178097854
(3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]piperidine-3-carboxylic acid
CID 178098403
methyl (3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]pyrrolidine-3-carboxylate
CID 178097626
2-methyl-6-[(1S)-1-[4-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-5-carbonyl]anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098108
2-methyl-6-[1-[4-(2-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098370
tert-butyl 4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoate
CID 178098058
6-[(1R)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-fluoroanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098050
6-[(1S)-1-[2-cyclopropyl-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097155
6-[1-[2-chloro-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097298

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[1-[4-(3-methyl-5-oxopiperazine-1-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 2-methyl-6-[1-[4-(3-methyl-5-oxopiperazine-1-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 178097562) is 2-methyl-6-[1-[4-(3-methyl-5-oxopiperazine-1-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-methyl-6-[1-[4-(3-methyl-5-oxopiperazine-1-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-methyl-6-[1-[4-(3-methyl-5-oxopiperazine-1-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one is Cc1nc2cc(C(F)(F)F)c(C(C)Nc3ccc(C(=O)N4CC(=O)NC(C)C4)cc3)cc2c(=O)[nH]1.
What is the InChIKey of 2-methyl-6-[1-[4-(3-methyl-5-oxopiperazine-1-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is FFIBRCPYLWHHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O3/c1-12-10-32(11-21(33)28-12)23(35)15-4-6-16(7-5-15)29-13(2)17-8-18-20(9-19(17)24(25,26)27)30-14(3)31-22(18)34/h4-9,12-13,29H,10-11H2,1-3H3,(H,28,33)(H,30,31,34).
What are the key properties of 2-methyl-6-[1-[4-(3-methyl-5-oxopiperazine-1-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?
2-methyl-6-[1-[4-(3-methyl-5-oxopiperazine-1-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 487.48 g/mol, XLogP of 3.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[1-[4-(3-methyl-5-oxopiperazine-1-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 178097562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).