4-[(4,6-dimethylpyrimidin-2-yl)methyl]azepane

C13H21N3 — CID 84685067

IUPAC4-[(4,6-dimethylpyrimidin-2-yl)methyl]azepane
SMILESCc1cc(C)nc(CC2CCCNCC2)n1
InChIInChI=1S/C13H21N3/c1-10-8-11(2)16-13(15-10)9-12-4-3-6-14-7-5-12/h8,12,14H,3-7,9H2,1-2H3
InChIKeyXWVLDWUZWPOMBY-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.03
Rot. Bonds2

About 4-[(4,6-dimethylpyrimidin-2-yl)methyl]azepane

4-[(4,6-dimethylpyrimidin-2-yl)methyl]azepane (PubChem CID 84685067) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 4-[(4,6-dimethylpyrimidin-2-yl)methyl]azepane.

Molecular Properties

Compound Name4-[(4,6-dimethylpyrimidin-2-yl)methyl]azepane
PubChem CID84685067
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name4-[(4,6-dimethylpyrimidin-2-yl)methyl]azepane
SMILESCc1cc(C)nc(CC2CCCNCC2)n1
InChIInChI=1S/C13H21N3/c1-10-8-11(2)16-13(15-10)9-12-4-3-6-14-7-5-12/h8,12,14H,3-7,9H2,1-2H3
InChIKeyXWVLDWUZWPOMBY-UHFFFAOYSA-N
XLogP2.03
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-6-(2-methylpropyl)-2-(piperidin-4-ylmethyl)pyrimidine
CID 116893542
4-methyl-6-(5-methyl-1H-pyrazol-3-yl)-2-(piperidin-4-ylmethyl)pyrimidine
CID 110101106
4-[(4-ethylpyrimidin-2-yl)methyl]azepane
CID 84685078
4,6-dimethyl-2-(piperidin-4-ylmethylsulfanyl)pyrimidine
CID 62305321
4,5,6-trimethyl-2-(piperidin-3-ylmethyl)pyrimidine
CID 105474903
3-[(4,6-dimethylpyrimidin-2-yl)methyl]thiane 1,1-dioxide
CID 70709762
4-methoxy-2-methyl-6-(piperidin-3-ylmethyl)pyridine
CID 104680585
N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-piperidin-4-ylacetamide
CID 92632152
1-[3-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidin-1-yl]ethanone
CID 73440134
4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]azepane
CID 84676351
4,6-dimethyl-2-(piperidin-3-ylmethylsulfanyl)pyrimidine
CID 62305322
2,6-dimethyl-4-(pyrrolidin-3-ylmethyl)pyridine
CID 135135099

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)methyl]azepane?
The IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)methyl]azepane (CID 84685067) is 4-[(4,6-dimethylpyrimidin-2-yl)methyl]azepane.
What is the SMILES notation for 4-[(4,6-dimethylpyrimidin-2-yl)methyl]azepane?
The canonical SMILES for 4-[(4,6-dimethylpyrimidin-2-yl)methyl]azepane is Cc1cc(C)nc(CC2CCCNCC2)n1.
What is the InChIKey of 4-[(4,6-dimethylpyrimidin-2-yl)methyl]azepane?
The InChIKey is XWVLDWUZWPOMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c1-10-8-11(2)16-13(15-10)9-12-4-3-6-14-7-5-12/h8,12,14H,3-7,9H2,1-2H3.
What are the key properties of 4-[(4,6-dimethylpyrimidin-2-yl)methyl]azepane?
4-[(4,6-dimethylpyrimidin-2-yl)methyl]azepane has a molecular weight of 219.33 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dimethylpyrimidin-2-yl)methyl]azepane is sourced from PubChem (CID 84685067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).