4-[[2-[2-(difluoromethoxy)ethylamino]-5-pyridin-2-ylpyrimidin-4-yl]iminomethyl]cyclohexan-1-ol

C19H23F2N5O2 — CID 137398616

IUPAC4-[[2-[2-(difluoromethoxy)ethylamino]-5-pyridin-2-ylpyrimidin-4-yl]iminomethyl]cyclohexan-1-ol
SMILESOC1CCC(/C=N/c2nc(NCCOC(F)F)ncc2-c2ccccn2)CC1
InChIInChI=1S/C19H23F2N5O2/c20-18(21)28-10-9-23-19-25-12-15(16-3-1-2-8-22-16)17(26-19)24-11-13-4-6-14(27)7-5-13/h1-3,8,11-14,18,27H,4-7,9-10H2,(H,23,25,26)/b24-11+
InChIKeyXFXBQFIXJCDONH-BHGWPJFGSA-N
MW391.42 g/mol
LogP3.44
Rot. Bonds8

About 4-[[2-[2-(difluoromethoxy)ethylamino]-5-pyridin-2-ylpyrimidin-4-yl]iminomethyl]cyclohexan-1-ol

4-[[2-[2-(difluoromethoxy)ethylamino]-5-pyridin-2-ylpyrimidin-4-yl]iminomethyl]cyclohexan-1-ol (PubChem CID 137398616) has the molecular formula C19H23F2N5O2 and a molecular weight of 391.42 g/mol. Its IUPAC name is 4-[[2-[2-(difluoromethoxy)ethylamino]-5-pyridin-2-ylpyrimidin-4-yl]iminomethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-[2-(difluoromethoxy)ethylamino]-5-pyridin-2-ylpyrimidin-4-yl]iminomethyl]cyclohexan-1-ol
PubChem CID137398616
Molecular FormulaC19H23F2N5O2
Molecular Weight391.42 g/mol
Exact Mass391.18
IUPAC Name4-[[2-[2-(difluoromethoxy)ethylamino]-5-pyridin-2-ylpyrimidin-4-yl]iminomethyl]cyclohexan-1-ol
SMILESOC1CCC(/C=N/c2nc(NCCOC(F)F)ncc2-c2ccccn2)CC1
InChIInChI=1S/C19H23F2N5O2/c20-18(21)28-10-9-23-19-25-12-15(16-3-1-2-8-22-16)17(26-19)24-11-13-4-6-14(27)7-5-13/h1-3,8,11-14,18,27H,4-7,9-10H2,(H,23,25,26)/b24-11+
InChIKeyXFXBQFIXJCDONH-BHGWPJFGSA-N
XLogP3.44
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(difluoromethoxy)ethylamino]-5-pyridin-2-ylpyrimidin-4-yl]iminomethyl]cyclohexan-1-ol?
The IUPAC name of 4-[[2-[2-(difluoromethoxy)ethylamino]-5-pyridin-2-ylpyrimidin-4-yl]iminomethyl]cyclohexan-1-ol (CID 137398616) is 4-[[2-[2-(difluoromethoxy)ethylamino]-5-pyridin-2-ylpyrimidin-4-yl]iminomethyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-[2-(difluoromethoxy)ethylamino]-5-pyridin-2-ylpyrimidin-4-yl]iminomethyl]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-[2-(difluoromethoxy)ethylamino]-5-pyridin-2-ylpyrimidin-4-yl]iminomethyl]cyclohexan-1-ol is OC1CCC(/C=N/c2nc(NCCOC(F)F)ncc2-c2ccccn2)CC1.
What is the InChIKey of 4-[[2-[2-(difluoromethoxy)ethylamino]-5-pyridin-2-ylpyrimidin-4-yl]iminomethyl]cyclohexan-1-ol?
The InChIKey is XFXBQFIXJCDONH-BHGWPJFGSA-N. The full InChI is InChI=1S/C19H23F2N5O2/c20-18(21)28-10-9-23-19-25-12-15(16-3-1-2-8-22-16)17(26-19)24-11-13-4-6-14(27)7-5-13/h1-3,8,11-14,18,27H,4-7,9-10H2,(H,23,25,26)/b24-11+.
What are the key properties of 4-[[2-[2-(difluoromethoxy)ethylamino]-5-pyridin-2-ylpyrimidin-4-yl]iminomethyl]cyclohexan-1-ol?
4-[[2-[2-(difluoromethoxy)ethylamino]-5-pyridin-2-ylpyrimidin-4-yl]iminomethyl]cyclohexan-1-ol has a molecular weight of 391.42 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(difluoromethoxy)ethylamino]-5-pyridin-2-ylpyrimidin-4-yl]iminomethyl]cyclohexan-1-ol is sourced from PubChem (CID 137398616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).