4,4-difluoro-1-[[[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol

C16H23F2N3O2 — CID 118774207

IUPAC4,4-difluoro-1-[[[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
SMILESCc1nc(NCC2(O)CCC(F)(F)CC2)cc(C2CCOC2)n1
InChIInChI=1S/C16H23F2N3O2/c1-11-20-13(12-2-7-23-9-12)8-14(21-11)19-10-15(22)3-5-16(17,18)6-4-15/h8,12,22H,2-7,9-10H2,1H3,(H,19,20,21)
InChIKeyGUFQFMZWDJJOQK-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.64
Rot. Bonds4

About 4,4-difluoro-1-[[[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol

4,4-difluoro-1-[[[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol (PubChem CID 118774207) has the molecular formula C16H23F2N3O2 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4,4-difluoro-1-[[[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4,4-difluoro-1-[[[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
PubChem CID118774207
Molecular FormulaC16H23F2N3O2
Molecular Weight327.38 g/mol
Exact Mass327.18
IUPAC Name4,4-difluoro-1-[[[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
SMILESCc1nc(NCC2(O)CCC(F)(F)CC2)cc(C2CCOC2)n1
InChIInChI=1S/C16H23F2N3O2/c1-11-20-13(12-2-7-23-9-12)8-14(21-11)19-10-15(22)3-5-16(17,18)6-4-15/h8,12,22H,2-7,9-10H2,1H3,(H,19,20,21)
InChIKeyGUFQFMZWDJJOQK-UHFFFAOYSA-N
XLogP2.64
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-[[[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
The IUPAC name of 4,4-difluoro-1-[[[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol (CID 118774207) is 4,4-difluoro-1-[[[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 4,4-difluoro-1-[[[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
The canonical SMILES for 4,4-difluoro-1-[[[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol is Cc1nc(NCC2(O)CCC(F)(F)CC2)cc(C2CCOC2)n1.
What is the InChIKey of 4,4-difluoro-1-[[[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
The InChIKey is GUFQFMZWDJJOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3O2/c1-11-20-13(12-2-7-23-9-12)8-14(21-11)19-10-15(22)3-5-16(17,18)6-4-15/h8,12,22H,2-7,9-10H2,1H3,(H,19,20,21).
What are the key properties of 4,4-difluoro-1-[[[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
4,4-difluoro-1-[[[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol has a molecular weight of 327.38 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-[[[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 118774207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).