2-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]-5,6,7,8-tetrahydro-1H-quinazoline-2,4-diamine

C23H32F3N5O — CID 154455411

IUPAC2-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]-5,6,7,8-tetrahydro-1H-quinazoline-2,4-diamine
SMILESNC1=NC(N)(C2CCC(CNCc3ccccc3OC(F)(F)F)CC2)NC2=C1CCCC2
InChIInChI=1S/C23H32F3N5O/c24-23(25,26)32-20-8-4-1-5-16(20)14-29-13-15-9-11-17(12-10-15)22(28)30-19-7-3-2-6-18(19)21(27)31-22/h1,4-5,8,15,17,29-30H,2-3,6-7,9-14,28H2,(H2,27,31)
InChIKeyQBGLTYJMLROJKV-UHFFFAOYSA-N
MW451.54 g/mol
LogP3.88
Rot. Bonds6

About 2-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]-5,6,7,8-tetrahydro-1H-quinazoline-2,4-diamine

2-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]-5,6,7,8-tetrahydro-1H-quinazoline-2,4-diamine (PubChem CID 154455411) has the molecular formula C23H32F3N5O and a molecular weight of 451.54 g/mol. Its IUPAC name is 2-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]-5,6,7,8-tetrahydro-1H-quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]-5,6,7,8-tetrahydro-1H-quinazoline-2,4-diamine
PubChem CID154455411
Molecular FormulaC23H32F3N5O
Molecular Weight451.54 g/mol
Exact Mass451.26
IUPAC Name2-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]-5,6,7,8-tetrahydro-1H-quinazoline-2,4-diamine
SMILESNC1=NC(N)(C2CCC(CNCc3ccccc3OC(F)(F)F)CC2)NC2=C1CCCC2
InChIInChI=1S/C23H32F3N5O/c24-23(25,26)32-20-8-4-1-5-16(20)14-29-13-15-9-11-17(12-10-15)22(28)30-19-7-3-2-6-18(19)21(27)31-22/h1,4-5,8,15,17,29-30H,2-3,6-7,9-14,28H2,(H2,27,31)
InChIKeyQBGLTYJMLROJKV-UHFFFAOYSA-N
XLogP3.88
TPSA97.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]-5,6,7,8-tetrahydro-1H-quinazoline-2,4-diamine?
The IUPAC name of 2-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]-5,6,7,8-tetrahydro-1H-quinazoline-2,4-diamine (CID 154455411) is 2-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]-5,6,7,8-tetrahydro-1H-quinazoline-2,4-diamine.
What is the SMILES notation for 2-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]-5,6,7,8-tetrahydro-1H-quinazoline-2,4-diamine?
The canonical SMILES for 2-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]-5,6,7,8-tetrahydro-1H-quinazoline-2,4-diamine is NC1=NC(N)(C2CCC(CNCc3ccccc3OC(F)(F)F)CC2)NC2=C1CCCC2.
What is the InChIKey of 2-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]-5,6,7,8-tetrahydro-1H-quinazoline-2,4-diamine?
The InChIKey is QBGLTYJMLROJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N5O/c24-23(25,26)32-20-8-4-1-5-16(20)14-29-13-15-9-11-17(12-10-15)22(28)30-19-7-3-2-6-18(19)21(27)31-22/h1,4-5,8,15,17,29-30H,2-3,6-7,9-14,28H2,(H2,27,31).
What are the key properties of 2-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]-5,6,7,8-tetrahydro-1H-quinazoline-2,4-diamine?
2-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]-5,6,7,8-tetrahydro-1H-quinazoline-2,4-diamine has a molecular weight of 451.54 g/mol, XLogP of 3.88, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]-5,6,7,8-tetrahydro-1H-quinazoline-2,4-diamine is sourced from PubChem (CID 154455411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).