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

C12H17ClFN3O — CID 79075803

IUPAC1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-4-methylcyclohexan-1-ol
SMILESCC1CCC(O)(CNc2nc(Cl)ncc2F)CC1
InChIInChI=1S/C12H17ClFN3O/c1-8-2-4-12(18,5-3-8)7-16-10-9(14)6-15-11(13)17-10/h6,8,18H,2-5,7H2,1H3,(H,15,16,17)
InChIKeyDVHGDMMIBUQIPL-UHFFFAOYSA-N
MW273.74 g/mol
LogP2.62
Rot. Bonds3

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

1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-4-methylcyclohexan-1-ol (PubChem CID 79075803) 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]-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-4-methylcyclohexan-1-ol
PubChem CID79075803
Molecular FormulaC12H17ClFN3O
Molecular Weight273.74 g/mol
Exact Mass273.10
IUPAC Name1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-4-methylcyclohexan-1-ol
SMILESCC1CCC(O)(CNc2nc(Cl)ncc2F)CC1
InChIInChI=1S/C12H17ClFN3O/c1-8-2-4-12(18,5-3-8)7-16-10-9(14)6-15-11(13)17-10/h6,8,18H,2-5,7H2,1H3,(H,15,16,17)
InChIKeyDVHGDMMIBUQIPL-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
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]-4-methylcyclohexan-1-ol?
The IUPAC name of 1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-4-methylcyclohexan-1-ol (CID 79075803) is 1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-4-methylcyclohexan-1-ol.
What is the SMILES notation for 1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-4-methylcyclohexan-1-ol?
The canonical SMILES for 1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-4-methylcyclohexan-1-ol is CC1CCC(O)(CNc2nc(Cl)ncc2F)CC1.
What is the InChIKey of 1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-4-methylcyclohexan-1-ol?
The InChIKey is DVHGDMMIBUQIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN3O/c1-8-2-4-12(18,5-3-8)7-16-10-9(14)6-15-11(13)17-10/h6,8,18H,2-5,7H2,1H3,(H,15,16,17).
What are the key properties of 1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-4-methylcyclohexan-1-ol?
1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-4-methylcyclohexan-1-ol has a molecular weight of 273.74 g/mol, XLogP of 2.62, 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]-4-methylcyclohexan-1-ol is sourced from PubChem (CID 79075803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).