ethyl 2-[4-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate

C24H40N6O5 — CID 146223682

IUPACethyl 2-[4-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(CCOCCN3CCN(C(=O)OC(C)(C)C)CC3)CC2)nc1
InChIInChI=1S/C24H40N6O5/c1-5-34-21(31)20-18-25-22(26-19-20)29-10-6-27(7-11-29)14-16-33-17-15-28-8-12-30(13-9-28)23(32)35-24(2,3)4/h18-19H,5-17H2,1-4H3
InChIKeyLZKMZHCLUDHUTQ-UHFFFAOYSA-N
MW492.62 g/mol
LogP1.34
Rot. Bonds9

About ethyl 2-[4-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate

ethyl 2-[4-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate (PubChem CID 146223682) has the molecular formula C24H40N6O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is ethyl 2-[4-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate
PubChem CID146223682
Molecular FormulaC24H40N6O5
Molecular Weight492.62 g/mol
Exact Mass492.31
IUPAC Nameethyl 2-[4-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(CCOCCN3CCN(C(=O)OC(C)(C)C)CC3)CC2)nc1
InChIInChI=1S/C24H40N6O5/c1-5-34-21(31)20-18-25-22(26-19-20)29-10-6-27(7-11-29)14-16-33-17-15-28-8-12-30(13-9-28)23(32)35-24(2,3)4/h18-19H,5-17H2,1-4H3
InChIKeyLZKMZHCLUDHUTQ-UHFFFAOYSA-N
XLogP1.34
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 146223686
ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;piperidine
CID 158802860
tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-(5-ethoxycarbonylpyrimidin-2-yl)piperazine-1-carboxylate
CID 155795223
ethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 46739184
tert-butyl 4-(5-aminopyrimidin-2-yl)piperazine-1-carboxylate
CID 59464319
2-[4-[2-[3-[4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
CID 146223768
ethyl 2-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 135372335
2-[4-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
CID 158210393
tert-butyl 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 140897250
tert-butyl 4-(5-aminopyrimidin-2-yl)-1,4-diazepane-1-carboxylate
CID 114518320
tert-butyl 4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazine-1-carboxylate
CID 178069200
ethyl 2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate
CID 135372444

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[4-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate (CID 146223682) is ethyl 2-[4-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CCN(CCOCCN3CCN(C(=O)OC(C)(C)C)CC3)CC2)nc1.
What is the InChIKey of ethyl 2-[4-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate?
The InChIKey is LZKMZHCLUDHUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N6O5/c1-5-34-21(31)20-18-25-22(26-19-20)29-10-6-27(7-11-29)14-16-33-17-15-28-8-12-30(13-9-28)23(32)35-24(2,3)4/h18-19H,5-17H2,1-4H3.
What are the key properties of ethyl 2-[4-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate?
ethyl 2-[4-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 492.62 g/mol, XLogP of 1.34, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 146223682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).