1-(6-chloro-5-ethylpyrimidin-4-yl)azepane

C12H18ClN3 — CID 63736460

IUPAC1-(6-chloro-5-ethylpyrimidin-4-yl)azepane
SMILESCCc1c(Cl)ncnc1N1CCCCCC1
InChIInChI=1S/C12H18ClN3/c1-2-10-11(13)14-9-15-12(10)16-7-5-3-4-6-8-16/h9H,2-8H2,1H3
InChIKeyVBNGAYMTDTVUAD-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.07
Rot. Bonds2

About 1-(6-chloro-5-ethylpyrimidin-4-yl)azepane

1-(6-chloro-5-ethylpyrimidin-4-yl)azepane (PubChem CID 63736460) has the molecular formula C12H18ClN3 and a molecular weight of 239.75 g/mol. Its IUPAC name is 1-(6-chloro-5-ethylpyrimidin-4-yl)azepane.

Molecular Properties

Compound Name1-(6-chloro-5-ethylpyrimidin-4-yl)azepane
PubChem CID63736460
Molecular FormulaC12H18ClN3
Molecular Weight239.75 g/mol
Exact Mass239.12
IUPAC Name1-(6-chloro-5-ethylpyrimidin-4-yl)azepane
SMILESCCc1c(Cl)ncnc1N1CCCCCC1
InChIInChI=1S/C12H18ClN3/c1-2-10-11(13)14-9-15-12(10)16-7-5-3-4-6-8-16/h9H,2-8H2,1H3
InChIKeyVBNGAYMTDTVUAD-UHFFFAOYSA-N
XLogP3.07
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-5-ethyl-6-(4-ethylpiperazin-1-yl)pyrimidine
CID 55229676
5-ethyl-N-methyl-6-piperidin-1-ylpyrimidin-4-amine
CID 80763765
1-(6-chloro-5-ethylpyrimidin-4-yl)pyrrolidine-3,4-diol
CID 106670902
4-chloro-5-ethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
CID 63728211
4-chloro-5-ethyl-6-[4-(methoxymethyl)piperidin-1-yl]pyrimidine
CID 63980185
4-chloro-6-(3,4-dimethoxypyrrolidin-1-yl)-5-ethylpyrimidine
CID 103536691
ethyl 4-(6-chloro-5-ethylpyrimidin-4-yl)piperazine-1-carboxylate
CID 107877549
(2S,6R)-4-(6-chloro-5-ethylpyrimidin-4-yl)-2,6-dimethylmorpholine
CID 104959798
[1-(6-chloro-5-ethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
CID 112627020
1-(6-chloro-5-ethylpyrimidin-4-yl)-4-methylpiperidin-3-ol
CID 102963157
4-chloro-5-ethyl-6-(4-ethyl-3-methylpiperazin-1-yl)pyrimidine
CID 63728895
4-(azocan-1-yl)-6-chloropyrimidin-5-amine
CID 62663067

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-5-ethylpyrimidin-4-yl)azepane?
The IUPAC name of 1-(6-chloro-5-ethylpyrimidin-4-yl)azepane (CID 63736460) is 1-(6-chloro-5-ethylpyrimidin-4-yl)azepane.
What is the SMILES notation for 1-(6-chloro-5-ethylpyrimidin-4-yl)azepane?
The canonical SMILES for 1-(6-chloro-5-ethylpyrimidin-4-yl)azepane is CCc1c(Cl)ncnc1N1CCCCCC1.
What is the InChIKey of 1-(6-chloro-5-ethylpyrimidin-4-yl)azepane?
The InChIKey is VBNGAYMTDTVUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3/c1-2-10-11(13)14-9-15-12(10)16-7-5-3-4-6-8-16/h9H,2-8H2,1H3.
What are the key properties of 1-(6-chloro-5-ethylpyrimidin-4-yl)azepane?
1-(6-chloro-5-ethylpyrimidin-4-yl)azepane has a molecular weight of 239.75 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-5-ethylpyrimidin-4-yl)azepane is sourced from PubChem (CID 63736460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).