N-(6-oxaspiro[4.5]decan-9-yl)-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine

C19H21F3N4O — CID 127597643

IUPACN-(6-oxaspiro[4.5]decan-9-yl)-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1cc(NC2CCOC3(CCCC3)C2)nc(-c2cccnc2)n1
InChIInChI=1S/C19H21F3N4O/c20-19(21,22)15-10-16(26-17(25-15)13-4-3-8-23-12-13)24-14-5-9-27-18(11-14)6-1-2-7-18/h3-4,8,10,12,14H,1-2,5-7,9,11H2,(H,24,25,26)
InChIKeyVOLFSAOBKZEYIQ-UHFFFAOYSA-N
MW378.40 g/mol
LogP4.46
Rot. Bonds3

About N-(6-oxaspiro[4.5]decan-9-yl)-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine

N-(6-oxaspiro[4.5]decan-9-yl)-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 127597643) has the molecular formula C19H21F3N4O and a molecular weight of 378.40 g/mol. Its IUPAC name is N-(6-oxaspiro[4.5]decan-9-yl)-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(6-oxaspiro[4.5]decan-9-yl)-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID127597643
Molecular FormulaC19H21F3N4O
Molecular Weight378.40 g/mol
Exact Mass378.17
IUPAC NameN-(6-oxaspiro[4.5]decan-9-yl)-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1cc(NC2CCOC3(CCCC3)C2)nc(-c2cccnc2)n1
InChIInChI=1S/C19H21F3N4O/c20-19(21,22)15-10-16(26-17(25-15)13-4-3-8-23-12-13)24-14-5-9-27-18(11-14)6-1-2-7-18/h3-4,8,10,12,14H,1-2,5-7,9,11H2,(H,24,25,26)
InChIKeyVOLFSAOBKZEYIQ-UHFFFAOYSA-N
XLogP4.46
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-oxaspiro[4.5]decan-9-yl)-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-(6-oxaspiro[4.5]decan-9-yl)-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine (CID 127597643) is N-(6-oxaspiro[4.5]decan-9-yl)-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-(6-oxaspiro[4.5]decan-9-yl)-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-(6-oxaspiro[4.5]decan-9-yl)-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine is FC(F)(F)c1cc(NC2CCOC3(CCCC3)C2)nc(-c2cccnc2)n1.
What is the InChIKey of N-(6-oxaspiro[4.5]decan-9-yl)-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is VOLFSAOBKZEYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O/c20-19(21,22)15-10-16(26-17(25-15)13-4-3-8-23-12-13)24-14-5-9-27-18(11-14)6-1-2-7-18/h3-4,8,10,12,14H,1-2,5-7,9,11H2,(H,24,25,26).
What are the key properties of N-(6-oxaspiro[4.5]decan-9-yl)-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine?
N-(6-oxaspiro[4.5]decan-9-yl)-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 378.40 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-oxaspiro[4.5]decan-9-yl)-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 127597643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).