4-[[5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol

C16H17ClFN3O2 — CID 22380426

IUPAC4-[[5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2ncncc2Oc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C16H17ClFN3O2/c17-10-1-6-14(13(18)7-10)23-15-8-19-9-20-16(15)21-11-2-4-12(22)5-3-11/h1,6-9,11-12,22H,2-5H2,(H,19,20,21)
InChIKeyKGPFXCLEMKEENC-UHFFFAOYSA-N
MW337.78 g/mol
LogP3.78
Rot. Bonds4

About 4-[[5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol

4-[[5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 22380426) has the molecular formula C16H17ClFN3O2 and a molecular weight of 337.78 g/mol. Its IUPAC name is 4-[[5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID22380426
Molecular FormulaC16H17ClFN3O2
Molecular Weight337.78 g/mol
Exact Mass337.10
IUPAC Name4-[[5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2ncncc2Oc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C16H17ClFN3O2/c17-10-1-6-14(13(18)7-10)23-15-8-19-9-20-16(15)21-11-2-4-12(22)5-3-11/h1,6-9,11-12,22H,2-5H2,(H,19,20,21)
InChIKeyKGPFXCLEMKEENC-UHFFFAOYSA-N
XLogP3.78
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 22380426) is 4-[[5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2ncncc2Oc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 4-[[5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is KGPFXCLEMKEENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O2/c17-10-1-6-14(13(18)7-10)23-15-8-19-9-20-16(15)21-11-2-4-12(22)5-3-11/h1,6-9,11-12,22H,2-5H2,(H,19,20,21).
What are the key properties of 4-[[5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 337.78 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 22380426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).