4-[[5-bromo-2-[2-(difluoromethoxy)ethylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol

C13H19BrF2N4O2 — CID 137379948

IUPAC4-[[5-bromo-2-[2-(difluoromethoxy)ethylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(NCCOC(F)F)ncc2Br)CC1
InChIInChI=1S/C13H19BrF2N4O2/c14-10-7-18-13(17-5-6-22-12(15)16)20-11(10)19-8-1-3-9(21)4-2-8/h7-9,12,21H,1-6H2,(H2,17,18,19,20)
InChIKeyFCSCPHICIGPJGN-UHFFFAOYSA-N
MW381.22 g/mol
LogP2.61
Rot. Bonds7

About 4-[[5-bromo-2-[2-(difluoromethoxy)ethylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol

4-[[5-bromo-2-[2-(difluoromethoxy)ethylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 137379948) has the molecular formula C13H19BrF2N4O2 and a molecular weight of 381.22 g/mol. Its IUPAC name is 4-[[5-bromo-2-[2-(difluoromethoxy)ethylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[5-bromo-2-[2-(difluoromethoxy)ethylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID137379948
Molecular FormulaC13H19BrF2N4O2
Molecular Weight381.22 g/mol
Exact Mass380.07
IUPAC Name4-[[5-bromo-2-[2-(difluoromethoxy)ethylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(NCCOC(F)F)ncc2Br)CC1
InChIInChI=1S/C13H19BrF2N4O2/c14-10-7-18-13(17-5-6-22-12(15)16)20-11(10)19-8-1-3-9(21)4-2-8/h7-9,12,21H,1-6H2,(H2,17,18,19,20)
InChIKeyFCSCPHICIGPJGN-UHFFFAOYSA-N
XLogP2.61
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-2-[2-(difluoromethoxy)ethylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[5-bromo-2-[2-(difluoromethoxy)ethylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 137379948) is 4-[[5-bromo-2-[2-(difluoromethoxy)ethylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[5-bromo-2-[2-(difluoromethoxy)ethylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[5-bromo-2-[2-(difluoromethoxy)ethylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2nc(NCCOC(F)F)ncc2Br)CC1.
What is the InChIKey of 4-[[5-bromo-2-[2-(difluoromethoxy)ethylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is FCSCPHICIGPJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrF2N4O2/c14-10-7-18-13(17-5-6-22-12(15)16)20-11(10)19-8-1-3-9(21)4-2-8/h7-9,12,21H,1-6H2,(H2,17,18,19,20).
What are the key properties of 4-[[5-bromo-2-[2-(difluoromethoxy)ethylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[5-bromo-2-[2-(difluoromethoxy)ethylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 381.22 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-2-[2-(difluoromethoxy)ethylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 137379948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).