1-(4-pyrrolidin-1-ylpyrimidin-2-yl)azepane

C14H22N4 — CID 112883879

IUPAC1-(4-pyrrolidin-1-ylpyrimidin-2-yl)azepane
SMILESc1cc(N2CCCC2)nc(N2CCCCCC2)n1
InChIInChI=1S/C14H22N4/c1-2-4-12-18(11-3-1)14-15-8-7-13(16-14)17-9-5-6-10-17/h7-8H,1-6,9-12H2
InChIKeyNDGOPSSUBUFWKB-UHFFFAOYSA-N
MW246.36 g/mol
LogP2.46
Rot. Bonds2

About 1-(4-pyrrolidin-1-ylpyrimidin-2-yl)azepane

1-(4-pyrrolidin-1-ylpyrimidin-2-yl)azepane (PubChem CID 112883879) has the molecular formula C14H22N4 and a molecular weight of 246.36 g/mol. Its IUPAC name is 1-(4-pyrrolidin-1-ylpyrimidin-2-yl)azepane.

Molecular Properties

Compound Name1-(4-pyrrolidin-1-ylpyrimidin-2-yl)azepane
PubChem CID112883879
Molecular FormulaC14H22N4
Molecular Weight246.36 g/mol
Exact Mass246.18
IUPAC Name1-(4-pyrrolidin-1-ylpyrimidin-2-yl)azepane
SMILESc1cc(N2CCCC2)nc(N2CCCCCC2)n1
InChIInChI=1S/C14H22N4/c1-2-4-12-18(11-3-1)14-15-8-7-13(16-14)17-9-5-6-10-17/h7-8H,1-6,9-12H2
InChIKeyNDGOPSSUBUFWKB-UHFFFAOYSA-N
XLogP2.46
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]azepane
CID 112898909
4-(2-piperidin-1-ylpyrimidin-4-yl)morpholine
CID 112884623
4-piperazin-1-yl-2-piperidin-1-ylpyrimidine
CID 83724540
1-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]azepane
CID 112888441
4-(4-methylpiperidin-1-yl)-2-pyrrolidin-1-ylpyrimidine
CID 112883991
2-(4-pyridin-4-ylpiperazin-1-yl)-4-pyrrolidin-1-ylpyrimidine
CID 165432779
2-[4-(2-fluorophenyl)piperazin-1-yl]-4-piperidin-1-ylpyrimidine
CID 112884490
4-[4-(2-fluorophenyl)piperazin-1-yl]-2-piperidin-1-ylpyrimidine
CID 112884673
2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-1,3-thiazole
CID 154830384
2,4-di(piperazin-1-yl)pyrimidine
CID 6610945
4-imidazol-1-yl-2-piperidin-1-ylpyrimidine
CID 3071752
2-[4-(4-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]quinoxaline
CID 154883204

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyrrolidin-1-ylpyrimidin-2-yl)azepane?
The IUPAC name of 1-(4-pyrrolidin-1-ylpyrimidin-2-yl)azepane (CID 112883879) is 1-(4-pyrrolidin-1-ylpyrimidin-2-yl)azepane.
What is the SMILES notation for 1-(4-pyrrolidin-1-ylpyrimidin-2-yl)azepane?
The canonical SMILES for 1-(4-pyrrolidin-1-ylpyrimidin-2-yl)azepane is c1cc(N2CCCC2)nc(N2CCCCCC2)n1.
What is the InChIKey of 1-(4-pyrrolidin-1-ylpyrimidin-2-yl)azepane?
The InChIKey is NDGOPSSUBUFWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4/c1-2-4-12-18(11-3-1)14-15-8-7-13(16-14)17-9-5-6-10-17/h7-8H,1-6,9-12H2.
What are the key properties of 1-(4-pyrrolidin-1-ylpyrimidin-2-yl)azepane?
1-(4-pyrrolidin-1-ylpyrimidin-2-yl)azepane has a molecular weight of 246.36 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrrolidin-1-ylpyrimidin-2-yl)azepane is sourced from PubChem (CID 112883879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).