4-[[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]oxan-4-ol

C11H13ClF3N3O2 — CID 106768144

IUPAC4-[[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]oxan-4-ol
SMILESOC1(CNc2cc(Cl)nc(C(F)(F)F)n2)CCOCC1
InChIInChI=1S/C11H13ClF3N3O2/c12-7-5-8(18-9(17-7)11(13,14)15)16-6-10(19)1-3-20-4-2-10/h5,19H,1-4,6H2,(H,16,17,18)
InChIKeyDPEHOMIXEAXEQU-UHFFFAOYSA-N
MW311.69 g/mol
LogP2.10
Rot. Bonds3

About 4-[[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]oxan-4-ol

4-[[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]oxan-4-ol (PubChem CID 106768144) has the molecular formula C11H13ClF3N3O2 and a molecular weight of 311.69 g/mol. Its IUPAC name is 4-[[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]oxan-4-ol
PubChem CID106768144
Molecular FormulaC11H13ClF3N3O2
Molecular Weight311.69 g/mol
Exact Mass311.06
IUPAC Name4-[[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]oxan-4-ol
SMILESOC1(CNc2cc(Cl)nc(C(F)(F)F)n2)CCOCC1
InChIInChI=1S/C11H13ClF3N3O2/c12-7-5-8(18-9(17-7)11(13,14)15)16-6-10(19)1-3-20-4-2-10/h5,19H,1-4,6H2,(H,16,17,18)
InChIKeyDPEHOMIXEAXEQU-UHFFFAOYSA-N
XLogP2.10
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.69
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]oxan-4-ol?
The IUPAC name of 4-[[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]oxan-4-ol (CID 106768144) is 4-[[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]oxan-4-ol is OC1(CNc2cc(Cl)nc(C(F)(F)F)n2)CCOCC1.
What is the InChIKey of 4-[[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]oxan-4-ol?
The InChIKey is DPEHOMIXEAXEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N3O2/c12-7-5-8(18-9(17-7)11(13,14)15)16-6-10(19)1-3-20-4-2-10/h5,19H,1-4,6H2,(H,16,17,18).
What are the key properties of 4-[[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]oxan-4-ol?
4-[[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]oxan-4-ol has a molecular weight of 311.69 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]oxan-4-ol is sourced from PubChem (CID 106768144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).