6-(2-azaspiro[5.5]undecan-2-yl)-N-(cycloheptylmethyl)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine

C24H37F3N4 — CID 177059851

IUPAC6-(2-azaspiro[5.5]undecan-2-yl)-N-(cycloheptylmethyl)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCN(CC1CCCCCC1)c1cc(N2CCCC3(CCCCC3)C2)nc(C(F)(F)F)n1
InChIInChI=1S/C24H37F3N4/c1-30(17-19-10-5-2-3-6-11-19)20-16-21(29-22(28-20)24(25,26)27)31-15-9-14-23(18-31)12-7-4-8-13-23/h16,19H,2-15,17-18H2,1H3
InChIKeyVSEZQCVPMRXHEZ-UHFFFAOYSA-N
MW438.58 g/mol
LogP6.45
Rot. Bonds4

About 6-(2-azaspiro[5.5]undecan-2-yl)-N-(cycloheptylmethyl)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine

6-(2-azaspiro[5.5]undecan-2-yl)-N-(cycloheptylmethyl)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 177059851) has the molecular formula C24H37F3N4 and a molecular weight of 438.58 g/mol. Its IUPAC name is 6-(2-azaspiro[5.5]undecan-2-yl)-N-(cycloheptylmethyl)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-azaspiro[5.5]undecan-2-yl)-N-(cycloheptylmethyl)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID177059851
Molecular FormulaC24H37F3N4
Molecular Weight438.58 g/mol
Exact Mass438.30
IUPAC Name6-(2-azaspiro[5.5]undecan-2-yl)-N-(cycloheptylmethyl)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCN(CC1CCCCCC1)c1cc(N2CCCC3(CCCCC3)C2)nc(C(F)(F)F)n1
InChIInChI=1S/C24H37F3N4/c1-30(17-19-10-5-2-3-6-11-19)20-16-21(29-22(28-20)24(25,26)27)31-15-9-14-23(18-31)12-7-4-8-13-23/h16,19H,2-15,17-18H2,1H3
InChIKeyVSEZQCVPMRXHEZ-UHFFFAOYSA-N
XLogP6.45
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.58
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-azaspiro[5.5]undecan-2-yl)-N-(cycloheptylmethyl)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 6-(2-azaspiro[5.5]undecan-2-yl)-N-(cycloheptylmethyl)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine (CID 177059851) is 6-(2-azaspiro[5.5]undecan-2-yl)-N-(cycloheptylmethyl)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(2-azaspiro[5.5]undecan-2-yl)-N-(cycloheptylmethyl)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 6-(2-azaspiro[5.5]undecan-2-yl)-N-(cycloheptylmethyl)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine is CN(CC1CCCCCC1)c1cc(N2CCCC3(CCCCC3)C2)nc(C(F)(F)F)n1.
What is the InChIKey of 6-(2-azaspiro[5.5]undecan-2-yl)-N-(cycloheptylmethyl)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is VSEZQCVPMRXHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37F3N4/c1-30(17-19-10-5-2-3-6-11-19)20-16-21(29-22(28-20)24(25,26)27)31-15-9-14-23(18-31)12-7-4-8-13-23/h16,19H,2-15,17-18H2,1H3.
What are the key properties of 6-(2-azaspiro[5.5]undecan-2-yl)-N-(cycloheptylmethyl)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine?
6-(2-azaspiro[5.5]undecan-2-yl)-N-(cycloheptylmethyl)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 438.58 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-azaspiro[5.5]undecan-2-yl)-N-(cycloheptylmethyl)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 177059851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).