1-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]azepane

C16H27N5 — CID 112888441

IUPAC1-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]azepane
SMILESCCN1CCN(c2nccc(N3CCCCCC3)n2)CC1
InChIInChI=1S/C16H27N5/c1-2-19-11-13-21(14-12-19)16-17-8-7-15(18-16)20-9-5-3-4-6-10-20/h7-8H,2-6,9-14H2,1H3
InChIKeyNAQFRWAFVRWAKW-UHFFFAOYSA-N
MW289.43 g/mol
LogP2.00
Rot. Bonds3

About 1-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]azepane

1-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]azepane (PubChem CID 112888441) has the molecular formula C16H27N5 and a molecular weight of 289.43 g/mol. Its IUPAC name is 1-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]azepane.

Molecular Properties

Compound Name1-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]azepane
PubChem CID112888441
Molecular FormulaC16H27N5
Molecular Weight289.43 g/mol
Exact Mass289.23
IUPAC Name1-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]azepane
SMILESCCN1CCN(c2nccc(N3CCCCCC3)n2)CC1
InChIInChI=1S/C16H27N5/c1-2-19-11-13-21(14-12-19)16-17-8-7-15(18-16)20-9-5-3-4-6-10-20/h7-8H,2-6,9-14H2,1H3
InChIKeyNAQFRWAFVRWAKW-UHFFFAOYSA-N
XLogP2.00
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-pyrrolidin-1-ylpyrimidin-2-yl)azepane
CID 112883879
2-(4-ethylpiperazin-1-yl)-4-(4-methylpiperidin-1-yl)pyrimidine
CID 112885063
4-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888374
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]azepane
CID 112898909
2-(4-ethylpiperazin-1-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidine
CID 112888421
4-(4-benzylpiperidin-1-yl)-2-(4-ethylpiperazin-1-yl)pyrimidine
CID 112888435
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine
CID 154575792
2-(4-ethylpiperazin-1-yl)-N,N-dimethylpyrimidin-4-amine
CID 133365840
4-(2-piperidin-1-ylpyrimidin-4-yl)morpholine
CID 112884623
4-piperazin-1-yl-2-piperidin-1-ylpyrimidine
CID 83724540
1-[[4-(4-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methyl]cyclobutan-1-ol
CID 163350972
2-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine
CID 163345596

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]azepane?
The IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]azepane (CID 112888441) is 1-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]azepane.
What is the SMILES notation for 1-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]azepane?
The canonical SMILES for 1-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]azepane is CCN1CCN(c2nccc(N3CCCCCC3)n2)CC1.
What is the InChIKey of 1-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]azepane?
The InChIKey is NAQFRWAFVRWAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5/c1-2-19-11-13-21(14-12-19)16-17-8-7-15(18-16)20-9-5-3-4-6-10-20/h7-8H,2-6,9-14H2,1H3.
What are the key properties of 1-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]azepane?
1-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]azepane has a molecular weight of 289.43 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]azepane is sourced from PubChem (CID 112888441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).