1-[[(5-methylpyrimidin-2-yl)amino]methyl]cycloheptan-1-ol

C13H21N3O — CID 65122534

IUPAC1-[[(5-methylpyrimidin-2-yl)amino]methyl]cycloheptan-1-ol
SMILESCc1cnc(NCC2(O)CCCCCC2)nc1
InChIInChI=1S/C13H21N3O/c1-11-8-14-12(15-9-11)16-10-13(17)6-4-2-3-5-7-13/h8-9,17H,2-7,10H2,1H3,(H,14,15,16)
InChIKeyHIPZXTOKHYNLIF-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.28
Rot. Bonds3

About 1-[[(5-methylpyrimidin-2-yl)amino]methyl]cycloheptan-1-ol

1-[[(5-methylpyrimidin-2-yl)amino]methyl]cycloheptan-1-ol (PubChem CID 65122534) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-[[(5-methylpyrimidin-2-yl)amino]methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[[(5-methylpyrimidin-2-yl)amino]methyl]cycloheptan-1-ol
PubChem CID65122534
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1-[[(5-methylpyrimidin-2-yl)amino]methyl]cycloheptan-1-ol
SMILESCc1cnc(NCC2(O)CCCCCC2)nc1
InChIInChI=1S/C13H21N3O/c1-11-8-14-12(15-9-11)16-10-13(17)6-4-2-3-5-7-13/h8-9,17H,2-7,10H2,1H3,(H,14,15,16)
InChIKeyHIPZXTOKHYNLIF-UHFFFAOYSA-N
XLogP2.28
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(5-methylpyrimidin-2-yl)amino]methyl]cycloheptan-1-ol?
The IUPAC name of 1-[[(5-methylpyrimidin-2-yl)amino]methyl]cycloheptan-1-ol (CID 65122534) is 1-[[(5-methylpyrimidin-2-yl)amino]methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[[(5-methylpyrimidin-2-yl)amino]methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[[(5-methylpyrimidin-2-yl)amino]methyl]cycloheptan-1-ol is Cc1cnc(NCC2(O)CCCCCC2)nc1.
What is the InChIKey of 1-[[(5-methylpyrimidin-2-yl)amino]methyl]cycloheptan-1-ol?
The InChIKey is HIPZXTOKHYNLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-11-8-14-12(15-9-11)16-10-13(17)6-4-2-3-5-7-13/h8-9,17H,2-7,10H2,1H3,(H,14,15,16).
What are the key properties of 1-[[(5-methylpyrimidin-2-yl)amino]methyl]cycloheptan-1-ol?
1-[[(5-methylpyrimidin-2-yl)amino]methyl]cycloheptan-1-ol has a molecular weight of 235.33 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5-methylpyrimidin-2-yl)amino]methyl]cycloheptan-1-ol is sourced from PubChem (CID 65122534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).