4-[[2-amino-5-(2,4-difluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol

C16H18F2N4O2 — CID 22380404

IUPAC4-[[2-amino-5-(2,4-difluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESNc1ncc(Oc2ccc(F)cc2F)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C16H18F2N4O2/c17-9-1-6-13(12(18)7-9)24-14-8-20-16(19)22-15(14)21-10-2-4-11(23)5-3-10/h1,6-8,10-11,23H,2-5H2,(H3,19,20,21,22)
InChIKeyMLOBJYUFYMHJIQ-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.84
Rot. Bonds4

About 4-[[2-amino-5-(2,4-difluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol

4-[[2-amino-5-(2,4-difluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 22380404) has the molecular formula C16H18F2N4O2 and a molecular weight of 336.34 g/mol. Its IUPAC name is 4-[[2-amino-5-(2,4-difluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-amino-5-(2,4-difluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID22380404
Molecular FormulaC16H18F2N4O2
Molecular Weight336.34 g/mol
Exact Mass336.14
IUPAC Name4-[[2-amino-5-(2,4-difluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESNc1ncc(Oc2ccc(F)cc2F)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C16H18F2N4O2/c17-9-1-6-13(12(18)7-9)24-14-8-20-16(19)22-15(14)21-10-2-4-11(23)5-3-10/h1,6-8,10-11,23H,2-5H2,(H3,19,20,21,22)
InChIKeyMLOBJYUFYMHJIQ-UHFFFAOYSA-N
XLogP2.84
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-5-(2,4-difluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[2-amino-5-(2,4-difluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 22380404) is 4-[[2-amino-5-(2,4-difluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-amino-5-(2,4-difluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-amino-5-(2,4-difluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol is Nc1ncc(Oc2ccc(F)cc2F)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 4-[[2-amino-5-(2,4-difluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is MLOBJYUFYMHJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O2/c17-9-1-6-13(12(18)7-9)24-14-8-20-16(19)22-15(14)21-10-2-4-11(23)5-3-10/h1,6-8,10-11,23H,2-5H2,(H3,19,20,21,22).
What are the key properties of 4-[[2-amino-5-(2,4-difluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[2-amino-5-(2,4-difluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 336.34 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-5-(2,4-difluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 22380404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).