5,6-dimethyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine

C14H21F3N4O — CID 56904931

IUPAC5,6-dimethyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCc1nc(C(F)(F)F)nc(NCC2COCCN(C)C2)c1C
InChIInChI=1S/C14H21F3N4O/c1-9-10(2)19-13(14(15,16)17)20-12(9)18-6-11-7-21(3)4-5-22-8-11/h11H,4-8H2,1-3H3,(H,18,19,20)
InChIKeyVOGIJTKDKRKQSW-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.10
Rot. Bonds3

About 5,6-dimethyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine

5,6-dimethyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 56904931) has the molecular formula C14H21F3N4O and a molecular weight of 318.34 g/mol. Its IUPAC name is 5,6-dimethyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5,6-dimethyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID56904931
Molecular FormulaC14H21F3N4O
Molecular Weight318.34 g/mol
Exact Mass318.17
IUPAC Name5,6-dimethyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCc1nc(C(F)(F)F)nc(NCC2COCCN(C)C2)c1C
InChIInChI=1S/C14H21F3N4O/c1-9-10(2)19-13(14(15,16)17)20-12(9)18-6-11-7-21(3)4-5-22-8-11/h11H,4-8H2,1-3H3,(H,18,19,20)
InChIKeyVOGIJTKDKRKQSW-UHFFFAOYSA-N
XLogP2.10
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 5,6-dimethyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine (CID 56904931) is 5,6-dimethyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 5,6-dimethyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 5,6-dimethyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine is Cc1nc(C(F)(F)F)nc(NCC2COCCN(C)C2)c1C.
What is the InChIKey of 5,6-dimethyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is VOGIJTKDKRKQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O/c1-9-10(2)19-13(14(15,16)17)20-12(9)18-6-11-7-21(3)4-5-22-8-11/h11H,4-8H2,1-3H3,(H,18,19,20).
What are the key properties of 5,6-dimethyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine?
5,6-dimethyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 318.34 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 56904931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).