4-(4-methyl-3-oxopiperazin-1-yl)-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one

C21H19F3N4O2 — CID 152541101

IUPAC4-(4-methyl-3-oxopiperazin-1-yl)-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one
SMILESCc1ccccc1-n1c(=O)nc(N2CCN(C)C(=O)C2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C21H19F3N4O2/c1-13-5-3-4-6-16(13)28-17-11-14(21(22,23)24)7-8-15(17)19(25-20(28)30)27-10-9-26(2)18(29)12-27/h3-8,11H,9-10,12H2,1-2H3
InChIKeyYLODSTNCANYCLQ-UHFFFAOYSA-N
MW416.40 g/mol
LogP2.99
Rot. Bonds2

About 4-(4-methyl-3-oxopiperazin-1-yl)-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one

4-(4-methyl-3-oxopiperazin-1-yl)-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one (PubChem CID 152541101) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 4-(4-methyl-3-oxopiperazin-1-yl)-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one.

Molecular Properties

Compound Name4-(4-methyl-3-oxopiperazin-1-yl)-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one
PubChem CID152541101
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name4-(4-methyl-3-oxopiperazin-1-yl)-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one
SMILESCc1ccccc1-n1c(=O)nc(N2CCN(C)C(=O)C2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C21H19F3N4O2/c1-13-5-3-4-6-16(13)28-17-11-14(21(22,23)24)7-8-15(17)19(25-20(28)30)27-10-9-26(2)18(29)12-27/h3-8,11H,9-10,12H2,1-2H3
InChIKeyYLODSTNCANYCLQ-UHFFFAOYSA-N
XLogP2.99
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

10-(2,5-dimethylphenyl)-3-methylpyrimido[4,5-b]quinoline-2,4(3H,10H)-dione
CID 950772
1-(1-Methyl-2-oxo-5-piperidin-1-yl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-3-m-tolyl-urea
CID 10341247
3-Methyl-10-(3-trifluoromethyl-phenyl)-10H-benzo[g]pteridine-2,4-dione
CID 14860354
3-Methyl-10-[3-(trifluoromethyl)phenyl]pyrimido[4,5-b]quinoline-2,4-dione
CID 1252942
1-[(R)-5-(4-Methyl-piperazin-1-yl)-2-oxo-1-propyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-m-tolyl-urea
CID 10003805
1-[5-(4-Methyl-piperazin-1-yl)-2-oxo-1-propyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-m-tolyl-urea
CID 21467078
4-(Methylamino)-1-(2-methylphenyl)-7-(trifluoromethyl)hydroquinazolin-2-one
CID 146970364
Amino(2-{[1-(2-methylphenyl)-2-oxo-7-(trifluoromethyl)hydroquinazolin-4-yl]-amino}ethyl)sulfonamide
CID 146976377
1-Phenyl-4-[(2,2,2-trifluoroethyl)amino]-7-(trifluoromethyphydroquinazolin-2-one
CID 148228893
4-(methylamino)-1-phenyl-7-(trifluoromethyl)-2(1H)-Quinazolinone
CID 150275149
4-(3-(hydroxymethyl)azetidin-1-yl)-1-(o-tolyl)-7-(trifluoromethyl)quinazolin-2(1H)-one
CID 150383287
(S)-4-(3-(methylamino)pyrrolidin-1-yl)-1-(o-tolyl)-7-(trifluoromethyl)-quinazolin-2(1H)-one
CID 150613022

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-3-oxopiperazin-1-yl)-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one?
The IUPAC name of 4-(4-methyl-3-oxopiperazin-1-yl)-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one (CID 152541101) is 4-(4-methyl-3-oxopiperazin-1-yl)-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one.
What is the SMILES notation for 4-(4-methyl-3-oxopiperazin-1-yl)-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one?
The canonical SMILES for 4-(4-methyl-3-oxopiperazin-1-yl)-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one is Cc1ccccc1-n1c(=O)nc(N2CCN(C)C(=O)C2)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 4-(4-methyl-3-oxopiperazin-1-yl)-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one?
The InChIKey is YLODSTNCANYCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-13-5-3-4-6-16(13)28-17-11-14(21(22,23)24)7-8-15(17)19(25-20(28)30)27-10-9-26(2)18(29)12-27/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of 4-(4-methyl-3-oxopiperazin-1-yl)-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one?
4-(4-methyl-3-oxopiperazin-1-yl)-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one has a molecular weight of 416.40 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-3-oxopiperazin-1-yl)-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one is sourced from PubChem (CID 152541101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).