3-[(4-ethylpyrimidin-2-yl)methyl]azepane

C13H21N3 — CID 84685076

IUPAC3-[(4-ethylpyrimidin-2-yl)methyl]azepane
SMILESCCc1ccnc(CC2CCCCNC2)n1
InChIInChI=1S/C13H21N3/c1-2-12-6-8-15-13(16-12)9-11-5-3-4-7-14-10-11/h6,8,11,14H,2-5,7,9-10H2,1H3
InChIKeyQRGMBCFCTXTPBG-UHFFFAOYSA-N
MW219.33 g/mol
LogP1.97
Rot. Bonds3

About 3-[(4-ethylpyrimidin-2-yl)methyl]azepane

3-[(4-ethylpyrimidin-2-yl)methyl]azepane (PubChem CID 84685076) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 3-[(4-ethylpyrimidin-2-yl)methyl]azepane.

Molecular Properties

Compound Name3-[(4-ethylpyrimidin-2-yl)methyl]azepane
PubChem CID84685076
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name3-[(4-ethylpyrimidin-2-yl)methyl]azepane
SMILESCCc1ccnc(CC2CCCCNC2)n1
InChIInChI=1S/C13H21N3/c1-2-12-6-8-15-13(16-12)9-11-5-3-4-7-14-10-11/h6,8,11,14H,2-5,7,9-10H2,1H3
InChIKeyQRGMBCFCTXTPBG-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

Analyze 3-[(4-ethylpyrimidin-2-yl)methyl]azepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-ethylpyrimidin-2-yl)methyl]azepane
CID 84685078
N,N-dimethyl-4-[[(3S)-piperidin-3-yl]methyl]pyrimidin-2-amine
CID 86336453
2-(piperidin-3-ylmethyl)-4-pyridin-2-ylpyrimidine
CID 116898975
3-(3-ethyl-2-pyridinyl)-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 82730556
3-[(3-methyl-2-pyridinyl)methyl]azepane
CID 104680698
4-(5-methylfuran-2-yl)-2-(pyrrolidin-3-ylmethyl)pyrimidine
CID 116898947
4-(azepan-3-ylmethyl)-2-methyl-1,3-oxazole
CID 83484491
2-methyl-4-[[(3R)-piperidin-3-yl]methyl]pyridine
CID 139490801
2-(piperidin-3-ylmethyl)-4-propan-2-ylpyridine
CID 115009336
4,5,6-trimethyl-2-(piperidin-3-ylmethyl)pyrimidine
CID 105474903
2-propan-2-yl-4-(pyrrolidin-3-ylmethyl)pyrimidine
CID 83857559
5-(piperidin-3-ylmethyl)quinoline
CID 73439136

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylpyrimidin-2-yl)methyl]azepane?
The IUPAC name of 3-[(4-ethylpyrimidin-2-yl)methyl]azepane (CID 84685076) is 3-[(4-ethylpyrimidin-2-yl)methyl]azepane.
What is the SMILES notation for 3-[(4-ethylpyrimidin-2-yl)methyl]azepane?
The canonical SMILES for 3-[(4-ethylpyrimidin-2-yl)methyl]azepane is CCc1ccnc(CC2CCCCNC2)n1.
What is the InChIKey of 3-[(4-ethylpyrimidin-2-yl)methyl]azepane?
The InChIKey is QRGMBCFCTXTPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c1-2-12-6-8-15-13(16-12)9-11-5-3-4-7-14-10-11/h6,8,11,14H,2-5,7,9-10H2,1H3.
What are the key properties of 3-[(4-ethylpyrimidin-2-yl)methyl]azepane?
3-[(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 3-[(4-ethylpyrimidin-2-yl)methyl]azepane is sourced from PubChem (CID 84685076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).