4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]azepan-4-ol

C16H24F3N5O — CID 56907036

IUPAC4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]azepan-4-ol
SMILESOC1(CNc2cc(C(F)(F)F)nc(N3CCCC3)n2)CCCNCC1
InChIInChI=1S/C16H24F3N5O/c17-16(18,19)12-10-13(23-14(22-12)24-8-1-2-9-24)21-11-15(25)4-3-6-20-7-5-15/h10,20,25H,1-9,11H2,(H,21,22,23)
InChIKeyVWMRFOSHXAARPD-UHFFFAOYSA-N
MW359.40 g/mol
LogP2.01
Rot. Bonds4

About 4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]azepan-4-ol

4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]azepan-4-ol (PubChem CID 56907036) has the molecular formula C16H24F3N5O and a molecular weight of 359.40 g/mol. Its IUPAC name is 4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]azepan-4-ol.

Molecular Properties

Compound Name4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]azepan-4-ol
PubChem CID56907036
Molecular FormulaC16H24F3N5O
Molecular Weight359.40 g/mol
Exact Mass359.19
IUPAC Name4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]azepan-4-ol
SMILESOC1(CNc2cc(C(F)(F)F)nc(N3CCCC3)n2)CCCNCC1
InChIInChI=1S/C16H24F3N5O/c17-16(18,19)12-10-13(23-14(22-12)24-8-1-2-9-24)21-11-15(25)4-3-6-20-7-5-15/h10,20,25H,1-9,11H2,(H,21,22,23)
InChIKeyVWMRFOSHXAARPD-UHFFFAOYSA-N
XLogP2.01
TPSA73.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]azepan-4-ol?
The IUPAC name of 4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]azepan-4-ol (CID 56907036) is 4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]azepan-4-ol.
What is the SMILES notation for 4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]azepan-4-ol?
The canonical SMILES for 4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]azepan-4-ol is OC1(CNc2cc(C(F)(F)F)nc(N3CCCC3)n2)CCCNCC1.
What is the InChIKey of 4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]azepan-4-ol?
The InChIKey is VWMRFOSHXAARPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N5O/c17-16(18,19)12-10-13(23-14(22-12)24-8-1-2-9-24)21-11-15(25)4-3-6-20-7-5-15/h10,20,25H,1-9,11H2,(H,21,22,23).
What are the key properties of 4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]azepan-4-ol?
4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]azepan-4-ol has a molecular weight of 359.40 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]azepan-4-ol is sourced from PubChem (CID 56907036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).