4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one

C21H21F3N4O — CID 150613022

IUPAC4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one
SMILESCN[C@H]1CCN(c2nc(=O)n(-c3ccccc3C)c3cc(C(F)(F)F)ccc23)C1
InChIInChI=1S/C21H21F3N4O/c1-13-5-3-4-6-17(13)28-18-11-14(21(22,23)24)7-8-16(18)19(26-20(28)29)27-10-9-15(12-27)25-2/h3-8,11,15,25H,9-10,12H2,1-2H3/t15-/m0/s1
InChIKeyIUHUDBGWPQABEL-HNNXBMFYSA-N
MW402.42 g/mol
LogP3.51
Rot. Bonds3

About 4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one

4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one (PubChem CID 150613022) has the molecular formula C21H21F3N4O and a molecular weight of 402.42 g/mol. Its IUPAC name is 4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one.

Molecular Properties

Compound Name4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one
PubChem CID150613022
Molecular FormulaC21H21F3N4O
Molecular Weight402.42 g/mol
Exact Mass402.17
IUPAC Name4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one
SMILESCN[C@H]1CCN(c2nc(=O)n(-c3ccccc3C)c3cc(C(F)(F)F)ccc23)C1
InChIInChI=1S/C21H21F3N4O/c1-13-5-3-4-6-17(13)28-18-11-14(21(22,23)24)7-8-16(18)19(26-20(28)29)27-10-9-15(12-27)25-2/h3-8,11,15,25H,9-10,12H2,1-2H3/t15-/m0/s1
InChIKeyIUHUDBGWPQABEL-HNNXBMFYSA-N
XLogP3.51
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one with MolForge

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Related Compounds

Imidocarb
CID 21389
4-(Benzylamino)-1,2-dihydroquinazolin-2-one
CID 25153233
p32 Inhibitor M36
CID 416381
1-(1-Methyl-2-oxo-5-pyrrolidin-1-yl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-3-m-tolyl-urea
CID 10453063
1,3-bis[3-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;hydrochloride
CID 44530992
1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;hydrochloride
CID 23618391
1-(3-methylphenyl)-3-[(2S,4R)-2-methyl-6-phenyl-2,4-dihydro-1H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]urea
CID 9866980
N-methyl-2-((2-oxo-1-(o-tolyl)-7-(trifluoromethyl)-1,2-dihydroquinazolin-4-yl)amino)ethane-1-sulfonamide
CID 146714109
4-Amino-1-phenyl-7-(trifluoromethyl)-hydroquinazolin-2-one
CID 146721284
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
(S)-4-(3-(hydroxymethyl)pyrrolidin-1-yl)-1-(o-tolyl)-7-(trifluoromethyl)-quinazolin-2(1H)-one
CID 147577525

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one?
The IUPAC name of 4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one (CID 150613022) is 4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one.
What is the SMILES notation for 4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one?
The canonical SMILES for 4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one is CN[C@H]1CCN(c2nc(=O)n(-c3ccccc3C)c3cc(C(F)(F)F)ccc23)C1.
What is the InChIKey of 4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one?
The InChIKey is IUHUDBGWPQABEL-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21F3N4O/c1-13-5-3-4-6-17(13)28-18-11-14(21(22,23)24)7-8-16(18)19(26-20(28)29)27-10-9-15(12-27)25-2/h3-8,11,15,25H,9-10,12H2,1-2H3/t15-/m0/s1.
What are the key properties of 4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one?
4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one has a molecular weight of 402.42 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one is sourced from PubChem (CID 150613022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).