1-[2-(4-methylpiperidin-1-yl)-6-phenylpyrimidin-4-yl]azepane

C22H30N4 — CID 112934784

IUPAC1-[2-(4-methylpiperidin-1-yl)-6-phenylpyrimidin-4-yl]azepane
SMILESCC1CCN(c2nc(-c3ccccc3)cc(N3CCCCCC3)n2)CC1
InChIInChI=1S/C22H30N4/c1-18-11-15-26(16-12-18)22-23-20(19-9-5-4-6-10-19)17-21(24-22)25-13-7-2-3-8-14-25/h4-6,9-10,17-18H,2-3,7-8,11-16H2,1H3
InChIKeyLRKUBKGUIYLCKL-UHFFFAOYSA-N
MW350.51 g/mol
LogP4.76
Rot. Bonds3

About 1-[2-(4-methylpiperidin-1-yl)-6-phenylpyrimidin-4-yl]azepane

1-[2-(4-methylpiperidin-1-yl)-6-phenylpyrimidin-4-yl]azepane (PubChem CID 112934784) has the molecular formula C22H30N4 and a molecular weight of 350.51 g/mol. Its IUPAC name is 1-[2-(4-methylpiperidin-1-yl)-6-phenylpyrimidin-4-yl]azepane.

Molecular Properties

Compound Name1-[2-(4-methylpiperidin-1-yl)-6-phenylpyrimidin-4-yl]azepane
PubChem CID112934784
Molecular FormulaC22H30N4
Molecular Weight350.51 g/mol
Exact Mass350.25
IUPAC Name1-[2-(4-methylpiperidin-1-yl)-6-phenylpyrimidin-4-yl]azepane
SMILESCC1CCN(c2nc(-c3ccccc3)cc(N3CCCCCC3)n2)CC1
InChIInChI=1S/C22H30N4/c1-18-11-15-26(16-12-18)22-23-20(19-9-5-4-6-10-19)17-21(24-22)25-13-7-2-3-8-14-25/h4-6,9-10,17-18H,2-3,7-8,11-16H2,1H3
InChIKeyLRKUBKGUIYLCKL-UHFFFAOYSA-N
XLogP4.76
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-[2-(4-methylpiperidin-1-yl)-6-phenylpyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 112934777
4-phenyl-6-(4-phenylpiperazin-1-yl)-2-pyrrolidin-1-ylpyrimidine
CID 112934251
2-(4-ethylpiperazin-1-yl)-4-phenyl-6-pyrrolidin-1-ylpyrimidine
CID 112934083
1-[4-(4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 112934085
2-[4-(3-methylphenyl)piperazin-1-yl]-4-phenyl-6-pyrrolidin-1-ylpyrimidine
CID 112934123
4-methyl-2-(4-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidine
CID 112909232
1-(2-methyl-6-phenylpyrimidin-4-yl)azepane
CID 16876766
4-chloro-2-(4-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidine
CID 166460131
4-(3,4-dimethoxyphenyl)-2-(4-methylpiperidin-1-yl)-6-phenylpyrimidine
CID 2854001
4-(4-methylpiperidin-1-yl)-2-pyrrolidin-1-ylpyrimidine
CID 112883991
2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)-6-phenylpyrimidin-4-amine
CID 112933707
4-(4-methylpiperidin-1-yl)-6-phenyl-N-(pyridin-4-ylmethyl)pyrimidin-2-amine
CID 112934723

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpiperidin-1-yl)-6-phenylpyrimidin-4-yl]azepane?
The IUPAC name of 1-[2-(4-methylpiperidin-1-yl)-6-phenylpyrimidin-4-yl]azepane (CID 112934784) is 1-[2-(4-methylpiperidin-1-yl)-6-phenylpyrimidin-4-yl]azepane.
What is the SMILES notation for 1-[2-(4-methylpiperidin-1-yl)-6-phenylpyrimidin-4-yl]azepane?
The canonical SMILES for 1-[2-(4-methylpiperidin-1-yl)-6-phenylpyrimidin-4-yl]azepane is CC1CCN(c2nc(-c3ccccc3)cc(N3CCCCCC3)n2)CC1.
What is the InChIKey of 1-[2-(4-methylpiperidin-1-yl)-6-phenylpyrimidin-4-yl]azepane?
The InChIKey is LRKUBKGUIYLCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4/c1-18-11-15-26(16-12-18)22-23-20(19-9-5-4-6-10-19)17-21(24-22)25-13-7-2-3-8-14-25/h4-6,9-10,17-18H,2-3,7-8,11-16H2,1H3.
What are the key properties of 1-[2-(4-methylpiperidin-1-yl)-6-phenylpyrimidin-4-yl]azepane?
1-[2-(4-methylpiperidin-1-yl)-6-phenylpyrimidin-4-yl]azepane has a molecular weight of 350.51 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylpiperidin-1-yl)-6-phenylpyrimidin-4-yl]azepane is sourced from PubChem (CID 112934784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).