1,4-dimethylcyclohexane;1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]ethanone;N,N,2-trimethylquinazolin-4-amine

C28H37F3N4O — CID 142229547

IUPAC1,4-dimethylcyclohexane;1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]ethanone;N,N,2-trimethylquinazolin-4-amine
SMILESCC(=O)c1ccc(C(F)(F)F)nc1C.CC1CCC(C)CC1.Cc1nc(N(C)C)c2ccccc2n1
InChIInChI=1S/C11H13N3.C9H8F3NO.C8H16/c1-8-12-10-7-5-4-6-9(10)11(13-8)14(2)3;1-5-7(6(2)14)3-4-8(13-5)9(10,11)12;1-7-3-5-8(2)6-4-7/h4-7H,1-3H3;3-4H,1-2H3;7-8H,3-6H2,1-2H3
InChIKeyJNPMYHVADVLSDU-UHFFFAOYSA-N
MW502.63 g/mol
LogP7.45
Rot. Bonds2

About 1,4-dimethylcyclohexane;1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]ethanone;N,N,2-trimethylquinazolin-4-amine

1,4-dimethylcyclohexane;1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]ethanone;N,N,2-trimethylquinazolin-4-amine (PubChem CID 142229547) has the molecular formula C28H37F3N4O and a molecular weight of 502.63 g/mol. Its IUPAC name is 1,4-dimethylcyclohexane;1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]ethanone;N,N,2-trimethylquinazolin-4-amine.

Molecular Properties

Compound Name1,4-dimethylcyclohexane;1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]ethanone;N,N,2-trimethylquinazolin-4-amine
PubChem CID142229547
Molecular FormulaC28H37F3N4O
Molecular Weight502.63 g/mol
Exact Mass502.29
IUPAC Name1,4-dimethylcyclohexane;1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]ethanone;N,N,2-trimethylquinazolin-4-amine
SMILESCC(=O)c1ccc(C(F)(F)F)nc1C.CC1CCC(C)CC1.Cc1nc(N(C)C)c2ccccc2n1
InChIInChI=1S/C11H13N3.C9H8F3NO.C8H16/c1-8-12-10-7-5-4-6-9(10)11(13-8)14(2)3;1-5-7(6(2)14)3-4-8(13-5)9(10,11)12;1-7-3-5-8(2)6-4-7/h4-7H,1-3H3;3-4H,1-2H3;7-8H,3-6H2,1-2H3
InChIKeyJNPMYHVADVLSDU-UHFFFAOYSA-N
XLogP7.45
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.63
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,4-dimethylcyclohexane;1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]ethanone;N,N,2-trimethylquinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-chloro-6-fluoro-3-methylphenyl)ethanone;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine
CID 142229407
1,1-bis(4-chlorophenyl)propan-2-one;1,4-dimethylcyclohexane;ethane;N,N,2-trimethylquinazolin-4-amine
CID 142228930
1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine;4,4,4-tris(4-chlorophenyl)butan-2-one
CID 142228370
1,4-dimethylcyclohexane;1-(3-phenylcinnolin-4-yl)ethanone;N,N,2-trimethylquinazolin-4-amine
CID 142230283
1-methyl-4-propylcyclohexane;N,N,2-trimethylquinazolin-4-amine
CID 142230163
1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]ethanone
CID 2782900
1,4-dimethylcyclohexane;ethylcyclopropane;N,N,2-trimethylquinazolin-4-amine
CID 142230066
5-methyl-N-[(4-methylcyclohexyl)methyl]-2-(trifluoromethyl)furan-3-carboxamide;N,N,2-trimethylquinazolin-4-amine
CID 142228408
1-(4-bromophenyl)ethanone;ethane;methylcyclohexane;N,N,2-trimethylquinazolin-4-amine
CID 142228800
4-N,4-N-dimethyl-2-N-(4-methylcyclohexyl)quinazoline-2,4-diamine;1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanone
CID 142228588
acetamide;1,4-dimethylcyclohexane;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-one;N,N,2-trimethylquinazolin-4-amine
CID 142229291
(E)-4-(N-amino-4-chloroanilino)-3-methylhept-3-en-2-one;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine
CID 142230372

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylcyclohexane;1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]ethanone;N,N,2-trimethylquinazolin-4-amine?
The IUPAC name of 1,4-dimethylcyclohexane;1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]ethanone;N,N,2-trimethylquinazolin-4-amine (CID 142229547) is 1,4-dimethylcyclohexane;1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]ethanone;N,N,2-trimethylquinazolin-4-amine.
What is the SMILES notation for 1,4-dimethylcyclohexane;1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]ethanone;N,N,2-trimethylquinazolin-4-amine?
The canonical SMILES for 1,4-dimethylcyclohexane;1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]ethanone;N,N,2-trimethylquinazolin-4-amine is CC(=O)c1ccc(C(F)(F)F)nc1C.CC1CCC(C)CC1.Cc1nc(N(C)C)c2ccccc2n1.
What is the InChIKey of 1,4-dimethylcyclohexane;1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]ethanone;N,N,2-trimethylquinazolin-4-amine?
The InChIKey is JNPMYHVADVLSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3.C9H8F3NO.C8H16/c1-8-12-10-7-5-4-6-9(10)11(13-8)14(2)3;1-5-7(6(2)14)3-4-8(13-5)9(10,11)12;1-7-3-5-8(2)6-4-7/h4-7H,1-3H3;3-4H,1-2H3;7-8H,3-6H2,1-2H3.
What are the key properties of 1,4-dimethylcyclohexane;1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]ethanone;N,N,2-trimethylquinazolin-4-amine?
1,4-dimethylcyclohexane;1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]ethanone;N,N,2-trimethylquinazolin-4-amine has a molecular weight of 502.63 g/mol, XLogP of 7.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylcyclohexane;1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]ethanone;N,N,2-trimethylquinazolin-4-amine is sourced from PubChem (CID 142229547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).