4-[(4-ethylpyrimidin-2-yl)methyl]azepane

C13H21N3 — CID 84685078

IUPAC4-[(4-ethylpyrimidin-2-yl)methyl]azepane
SMILESCCc1ccnc(CC2CCCNCC2)n1
InChIInChI=1S/C13H21N3/c1-2-12-6-9-15-13(16-12)10-11-4-3-7-14-8-5-11/h6,9,11,14H,2-5,7-8,10H2,1H3
InChIKeyHMYWJPZOXCIGPL-UHFFFAOYSA-N
MW219.33 g/mol
LogP1.97
Rot. Bonds3

About 4-[(4-ethylpyrimidin-2-yl)methyl]azepane

4-[(4-ethylpyrimidin-2-yl)methyl]azepane (PubChem CID 84685078) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 4-[(4-ethylpyrimidin-2-yl)methyl]azepane.

Molecular Properties

Compound Name4-[(4-ethylpyrimidin-2-yl)methyl]azepane
PubChem CID84685078
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name4-[(4-ethylpyrimidin-2-yl)methyl]azepane
SMILESCCc1ccnc(CC2CCCNCC2)n1
InChIInChI=1S/C13H21N3/c1-2-12-6-9-15-13(16-12)10-11-4-3-7-14-8-5-11/h6,9,11,14H,2-5,7-8,10H2,1H3
InChIKeyHMYWJPZOXCIGPL-UHFFFAOYSA-N
XLogP1.97
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-ethylpyrimidin-2-yl)methyl]azepane
CID 84685076
5-ethyl-3-(piperidin-4-ylmethyl)-1,2,4-triazine
CID 105459668
4-[(4,6-dimethylpyrimidin-2-yl)methyl]azepane
CID 84685067
2-(azepan-4-ylmethyl)-1H-pyrimidin-6-one
CID 84675429
2-(piperidin-4-ylmethyl)-4-(1H-pyrrol-3-yl)pyrimidine
CID 116898986
6-(azepan-4-ylmethyl)quinoline
CID 155906957
2-(cyclopentylmethyl)pyrimidin-4-amine
CID 70097820
4-chloro-2-(cyclopentylmethyl)pyrimidine
CID 130646601
2-(piperidin-3-ylmethyl)-4-pyridin-2-ylpyrimidine
CID 116898975
N,N-dimethyl-4-[[(3S)-piperidin-3-yl]methyl]pyrimidin-2-amine
CID 86336453
2-cyclododecyl-4-ethylpyrimidine
CID 134492338
2-(piperidin-4-ylmethyl)thieno[3,2-d]pyrimidine
CID 141198481

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylpyrimidin-2-yl)methyl]azepane?
The IUPAC name of 4-[(4-ethylpyrimidin-2-yl)methyl]azepane (CID 84685078) is 4-[(4-ethylpyrimidin-2-yl)methyl]azepane.
What is the SMILES notation for 4-[(4-ethylpyrimidin-2-yl)methyl]azepane?
The canonical SMILES for 4-[(4-ethylpyrimidin-2-yl)methyl]azepane is CCc1ccnc(CC2CCCNCC2)n1.
What is the InChIKey of 4-[(4-ethylpyrimidin-2-yl)methyl]azepane?
The InChIKey is HMYWJPZOXCIGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c1-2-12-6-9-15-13(16-12)10-11-4-3-7-14-8-5-11/h6,9,11,14H,2-5,7-8,10H2,1H3.
What are the key properties of 4-[(4-ethylpyrimidin-2-yl)methyl]azepane?
4-[(4-ethylpyrimidin-2-yl)methyl]azepane has a molecular weight of 219.33 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylpyrimidin-2-yl)methyl]azepane is sourced from PubChem (CID 84685078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).