1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol

C12H17ClFN3O — CID 79076203

IUPAC1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol
SMILESOC1(CNc2nc(Cl)ncc2F)CCCCCC1
InChIInChI=1S/C12H17ClFN3O/c13-11-15-7-9(14)10(17-11)16-8-12(18)5-3-1-2-4-6-12/h7,18H,1-6,8H2,(H,15,16,17)
InChIKeyKOTJAMNCHLKTRJ-UHFFFAOYSA-N
MW273.74 g/mol
LogP2.77
Rot. Bonds3

About 1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol

1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol (PubChem CID 79076203) has the molecular formula C12H17ClFN3O and a molecular weight of 273.74 g/mol. Its IUPAC name is 1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol
PubChem CID79076203
Molecular FormulaC12H17ClFN3O
Molecular Weight273.74 g/mol
Exact Mass273.10
IUPAC Name1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol
SMILESOC1(CNc2nc(Cl)ncc2F)CCCCCC1
InChIInChI=1S/C12H17ClFN3O/c13-11-15-7-9(14)10(17-11)16-8-12(18)5-3-1-2-4-6-12/h7,18H,1-6,8H2,(H,15,16,17)
InChIKeyKOTJAMNCHLKTRJ-UHFFFAOYSA-N
XLogP2.77
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol?
The IUPAC name of 1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol (CID 79076203) is 1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol is OC1(CNc2nc(Cl)ncc2F)CCCCCC1.
What is the InChIKey of 1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol?
The InChIKey is KOTJAMNCHLKTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN3O/c13-11-15-7-9(14)10(17-11)16-8-12(18)5-3-1-2-4-6-12/h7,18H,1-6,8H2,(H,15,16,17).
What are the key properties of 1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol?
1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol has a molecular weight of 273.74 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol is sourced from PubChem (CID 79076203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).