4-N,4-N-dimethyl-2-N-(4-methylcyclohexyl)quinazoline-2,4-diamine;1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanone

C29H38F3N7O — CID 142228588

IUPAC4-N,4-N-dimethyl-2-N-(4-methylcyclohexyl)quinazoline-2,4-diamine;1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanone
SMILESCC(=O)C1CCN(c2nccc(C(F)(F)F)n2)CC1.CC1CCC(Nc2nc(N(C)C)c3ccccc3n2)CC1
InChIInChI=1S/C17H24N4.C12H14F3N3O/c1-12-8-10-13(11-9-12)18-17-19-15-7-5-4-6-14(15)16(20-17)21(2)3;1-8(19)9-3-6-18(7-4-9)11-16-5-2-10(17-11)12(13,14)15/h4-7,12-13H,8-11H2,1-3H3,(H,18,19,20);2,5,9H,3-4,6-7H2,1H3
InChIKeyLIKPBGQVZBOAHI-UHFFFAOYSA-N
MW557.67 g/mol
LogP5.99
Rot. Bonds5

About 4-N,4-N-dimethyl-2-N-(4-methylcyclohexyl)quinazoline-2,4-diamine;1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanone

4-N,4-N-dimethyl-2-N-(4-methylcyclohexyl)quinazoline-2,4-diamine;1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanone (PubChem CID 142228588) has the molecular formula C29H38F3N7O and a molecular weight of 557.67 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-2-N-(4-methylcyclohexyl)quinazoline-2,4-diamine;1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanone.

Molecular Properties

Compound Name4-N,4-N-dimethyl-2-N-(4-methylcyclohexyl)quinazoline-2,4-diamine;1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanone
PubChem CID142228588
Molecular FormulaC29H38F3N7O
Molecular Weight557.67 g/mol
Exact Mass557.31
IUPAC Name4-N,4-N-dimethyl-2-N-(4-methylcyclohexyl)quinazoline-2,4-diamine;1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanone
SMILESCC(=O)C1CCN(c2nccc(C(F)(F)F)n2)CC1.CC1CCC(Nc2nc(N(C)C)c3ccccc3n2)CC1
InChIInChI=1S/C17H24N4.C12H14F3N3O/c1-12-8-10-13(11-9-12)18-17-19-15-7-5-4-6-14(15)16(20-17)21(2)3;1-8(19)9-3-6-18(7-4-9)11-16-5-2-10(17-11)12(13,14)15/h4-7,12-13H,8-11H2,1-3H3,(H,18,19,20);2,5,9H,3-4,6-7H2,1H3
InChIKeyLIKPBGQVZBOAHI-UHFFFAOYSA-N
XLogP5.99
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.67
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-N,4-N-dimethyl-2-N-(4-methylcyclohexyl)quinazoline-2,4-diamine;1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-2-N-(4-methylcyclohexyl)quinazoline-2,4-diamine;1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanone?
The IUPAC name of 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) is 4-N,4-N-dimethyl-2-N-(4-methylcyclohexyl)quinazoline-2,4-diamine;1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanone.
What is the SMILES notation for 4-N,4-N-dimethyl-2-N-(4-methylcyclohexyl)quinazoline-2,4-diamine;1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanone?
The canonical SMILES for 4-N,4-N-dimethyl-2-N-(4-methylcyclohexyl)quinazoline-2,4-diamine;1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanone is CC(=O)C1CCN(c2nccc(C(F)(F)F)n2)CC1.CC1CCC(Nc2nc(N(C)C)c3ccccc3n2)CC1.
What is the InChIKey of 4-N,4-N-dimethyl-2-N-(4-methylcyclohexyl)quinazoline-2,4-diamine;1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanone?
The InChIKey is LIKPBGQVZBOAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4.C12H14F3N3O/c1-12-8-10-13(11-9-12)18-17-19-15-7-5-4-6-14(15)16(20-17)21(2)3;1-8(19)9-3-6-18(7-4-9)11-16-5-2-10(17-11)12(13,14)15/h4-7,12-13H,8-11H2,1-3H3,(H,18,19,20);2,5,9H,3-4,6-7H2,1H3.
What are the key properties of 4-N,4-N-dimethyl-2-N-(4-methylcyclohexyl)quinazoline-2,4-diamine;1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanone?
4-N,4-N-dimethyl-2-N-(4-methylcyclohexyl)quinazoline-2,4-diamine;1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanone has a molecular weight of 557.67 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-2-N-(4-methylcyclohexyl)quinazoline-2,4-diamine;1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanone is sourced from PubChem (CID 142228588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).