4-[3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine;dihydrochloride

C22H30Cl2F3N5 — CID 118977244

IUPAC4-[3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine;dihydrochloride
SMILESCNC1CCCN(c2nc(Nc3ccc(C)c(C(F)(F)F)c3)nc3c2CCCC3)C1.Cl.Cl
InChIInChI=1S/C22H28F3N5.2ClH/c1-14-9-10-15(12-18(14)22(23,24)25)27-21-28-19-8-4-3-7-17(19)20(29-21)30-11-5-6-16(13-30)26-2;;/h9-10,12,16,26H,3-8,11,13H2,1-2H3,(H,27,28,29);2*1H
InChIKeyIUSZAYWIQJGNIG-UHFFFAOYSA-N
MW492.42 g/mol
LogP5.46
Rot. Bonds4

About 4-[3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine;dihydrochloride

4-[3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine;dihydrochloride (PubChem CID 118977244) has the molecular formula C22H30Cl2F3N5 and a molecular weight of 492.42 g/mol. Its IUPAC name is 4-[3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine;dihydrochloride.

Molecular Properties

Compound Name4-[3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine;dihydrochloride
PubChem CID118977244
Molecular FormulaC22H30Cl2F3N5
Molecular Weight492.42 g/mol
Exact Mass491.18
IUPAC Name4-[3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine;dihydrochloride
SMILESCNC1CCCN(c2nc(Nc3ccc(C)c(C(F)(F)F)c3)nc3c2CCCC3)C1.Cl.Cl
InChIInChI=1S/C22H28F3N5.2ClH/c1-14-9-10-15(12-18(14)22(23,24)25)27-21-28-19-8-4-3-7-17(19)20(29-21)30-11-5-6-16(13-30)26-2;;/h9-10,12,16,26H,3-8,11,13H2,1-2H3,(H,27,28,29);2*1H
InChIKeyIUSZAYWIQJGNIG-UHFFFAOYSA-N
XLogP5.46
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.42
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine;dihydrochloride?
The IUPAC name of 4-[3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine;dihydrochloride (CID 118977244) is 4-[3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine;dihydrochloride.
What is the SMILES notation for 4-[3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine;dihydrochloride?
The canonical SMILES for 4-[3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine;dihydrochloride is CNC1CCCN(c2nc(Nc3ccc(C)c(C(F)(F)F)c3)nc3c2CCCC3)C1.Cl.Cl.
What is the InChIKey of 4-[3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine;dihydrochloride?
The InChIKey is IUSZAYWIQJGNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5.2ClH/c1-14-9-10-15(12-18(14)22(23,24)25)27-21-28-19-8-4-3-7-17(19)20(29-21)30-11-5-6-16(13-30)26-2;;/h9-10,12,16,26H,3-8,11,13H2,1-2H3,(H,27,28,29);2*1H.
What are the key properties of 4-[3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine;dihydrochloride?
4-[3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine;dihydrochloride has a molecular weight of 492.42 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine;dihydrochloride is sourced from PubChem (CID 118977244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).