ethyl 4-(4-pyrimidin-2-ylpiperidin-1-yl)azepane-1-carboxylate

C18H28N4O2 — CID 78318381

IUPACethyl 4-(4-pyrimidin-2-ylpiperidin-1-yl)azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3ncccn3)CC2)CC1
InChIInChI=1S/C18H28N4O2/c1-2-24-18(23)22-11-3-5-16(8-14-22)21-12-6-15(7-13-21)17-19-9-4-10-20-17/h4,9-10,15-16H,2-3,5-8,11-14H2,1H3
InChIKeyCYONYIIVPRXNIB-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.67
Rot. Bonds3

About ethyl 4-(4-pyrimidin-2-ylpiperidin-1-yl)azepane-1-carboxylate

ethyl 4-(4-pyrimidin-2-ylpiperidin-1-yl)azepane-1-carboxylate (PubChem CID 78318381) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is ethyl 4-(4-pyrimidin-2-ylpiperidin-1-yl)azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-pyrimidin-2-ylpiperidin-1-yl)azepane-1-carboxylate
PubChem CID78318381
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Nameethyl 4-(4-pyrimidin-2-ylpiperidin-1-yl)azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3ncccn3)CC2)CC1
InChIInChI=1S/C18H28N4O2/c1-2-24-18(23)22-11-3-5-16(8-14-22)21-12-6-15(7-13-21)17-19-9-4-10-20-17/h4,9-10,15-16H,2-3,5-8,11-14H2,1H3
InChIKeyCYONYIIVPRXNIB-UHFFFAOYSA-N
XLogP2.67
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (4R)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate
CID 78318452
ethyl 4-[4-[2-(fluoromethoxy)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate
CID 118604292
ethyl 4-[4-[2-(2-methylpyrazol-3-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate
CID 78318255
ethyl 4-[4-(4-methoxypyridazin-3-yl)piperidin-1-yl]azepane-1-carboxylate
CID 78318316
ethyl 4-piperidin-1-ylazepane-1-carboxylate
CID 123362818
ethyl 4-(4-pyridin-4-ylpiperidin-1-yl)piperidine-1-carboxylate
CID 78318993
ethyl 4-[4-(3-methoxy-4-pyridinyl)piperidin-1-yl]azepane-1-carboxylate
CID 78319058
ethyl 4-[4-(4-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate
CID 78318147
ethyl 4-[4-(1-ethylpyrrolidin-2-yl)piperidin-1-yl]azepane-1-carboxylate
CID 123951118
ethyl 4-[4-[1-(dimethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
CID 123856999
ethyl 4-[4-[5-(acetamidomethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate
CID 78318934
ethyl (4S)-4-(4-butanimidoylpiperidin-1-yl)azepane-1-carboxylate
CID 167180594

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-pyrimidin-2-ylpiperidin-1-yl)azepane-1-carboxylate?
The IUPAC name of ethyl 4-(4-pyrimidin-2-ylpiperidin-1-yl)azepane-1-carboxylate (CID 78318381) is ethyl 4-(4-pyrimidin-2-ylpiperidin-1-yl)azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-pyrimidin-2-ylpiperidin-1-yl)azepane-1-carboxylate?
The canonical SMILES for ethyl 4-(4-pyrimidin-2-ylpiperidin-1-yl)azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(c3ncccn3)CC2)CC1.
What is the InChIKey of ethyl 4-(4-pyrimidin-2-ylpiperidin-1-yl)azepane-1-carboxylate?
The InChIKey is CYONYIIVPRXNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-2-24-18(23)22-11-3-5-16(8-14-22)21-12-6-15(7-13-21)17-19-9-4-10-20-17/h4,9-10,15-16H,2-3,5-8,11-14H2,1H3.
What are the key properties of ethyl 4-(4-pyrimidin-2-ylpiperidin-1-yl)azepane-1-carboxylate?
ethyl 4-(4-pyrimidin-2-ylpiperidin-1-yl)azepane-1-carboxylate has a molecular weight of 332.45 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-pyrimidin-2-ylpiperidin-1-yl)azepane-1-carboxylate is sourced from PubChem (CID 78318381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).