2-(4,4-difluoroazepan-1-yl)-N-(oxan-3-yl)pyrimidin-4-amine

C15H22F2N4O — CID 139020893

IUPAC2-(4,4-difluoroazepan-1-yl)-N-(oxan-3-yl)pyrimidin-4-amine
SMILESFC1(F)CCCN(c2nccc(NC3CCCOC3)n2)CC1
InChIInChI=1S/C15H22F2N4O/c16-15(17)5-2-8-21(9-6-15)14-18-7-4-13(20-14)19-12-3-1-10-22-11-12/h4,7,12H,1-3,5-6,8-11H2,(H,18,19,20)
InChIKeyQKNQGSSFARWEND-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.69
Rot. Bonds3

About 2-(4,4-difluoroazepan-1-yl)-N-(oxan-3-yl)pyrimidin-4-amine

2-(4,4-difluoroazepan-1-yl)-N-(oxan-3-yl)pyrimidin-4-amine (PubChem CID 139020893) has the molecular formula C15H22F2N4O and a molecular weight of 312.36 g/mol. Its IUPAC name is 2-(4,4-difluoroazepan-1-yl)-N-(oxan-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(4,4-difluoroazepan-1-yl)-N-(oxan-3-yl)pyrimidin-4-amine
PubChem CID139020893
Molecular FormulaC15H22F2N4O
Molecular Weight312.36 g/mol
Exact Mass312.18
IUPAC Name2-(4,4-difluoroazepan-1-yl)-N-(oxan-3-yl)pyrimidin-4-amine
SMILESFC1(F)CCCN(c2nccc(NC3CCCOC3)n2)CC1
InChIInChI=1S/C15H22F2N4O/c16-15(17)5-2-8-21(9-6-15)14-18-7-4-13(20-14)19-12-3-1-10-22-11-12/h4,7,12H,1-3,5-6,8-11H2,(H,18,19,20)
InChIKeyQKNQGSSFARWEND-UHFFFAOYSA-N
XLogP2.69
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoroazepan-1-yl)-N-(oxan-3-yl)pyrimidin-4-amine?
The IUPAC name of 2-(4,4-difluoroazepan-1-yl)-N-(oxan-3-yl)pyrimidin-4-amine (CID 139020893) is 2-(4,4-difluoroazepan-1-yl)-N-(oxan-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-(4,4-difluoroazepan-1-yl)-N-(oxan-3-yl)pyrimidin-4-amine?
The canonical SMILES for 2-(4,4-difluoroazepan-1-yl)-N-(oxan-3-yl)pyrimidin-4-amine is FC1(F)CCCN(c2nccc(NC3CCCOC3)n2)CC1.
What is the InChIKey of 2-(4,4-difluoroazepan-1-yl)-N-(oxan-3-yl)pyrimidin-4-amine?
The InChIKey is QKNQGSSFARWEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N4O/c16-15(17)5-2-8-21(9-6-15)14-18-7-4-13(20-14)19-12-3-1-10-22-11-12/h4,7,12H,1-3,5-6,8-11H2,(H,18,19,20).
What are the key properties of 2-(4,4-difluoroazepan-1-yl)-N-(oxan-3-yl)pyrimidin-4-amine?
2-(4,4-difluoroazepan-1-yl)-N-(oxan-3-yl)pyrimidin-4-amine has a molecular weight of 312.36 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoroazepan-1-yl)-N-(oxan-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 139020893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).