ethyl 3-[2-(1-benzylpiperidin-4-yl)ethyl]-4-methyl-2-oxo-6-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate

C36H50N4O4 — CID 162524332

IUPACethyl 3-[2-(1-benzylpiperidin-4-yl)ethyl]-4-methyl-2-oxo-6-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(CCC2CCN(Cc3ccccc3)CC2)C(=O)NC1c1ccc(OCCCCN2CCCC2)cc1
InChIInChI=1S/C36H50N4O4/c1-3-43-35(41)33-28(2)40(25-19-29-17-23-39(24-18-29)27-30-11-5-4-6-12-30)36(42)37-34(33)31-13-15-32(16-14-31)44-26-10-9-22-38-20-7-8-21-38/h4-6,11-16,29,34H,3,7-10,17-27H2,1-2H3,(H,37,42)
InChIKeyMIVCVDNWVDMLHO-UHFFFAOYSA-N
MW602.82 g/mol
LogP6.15
Rot. Bonds14

About ethyl 3-[2-(1-benzylpiperidin-4-yl)ethyl]-4-methyl-2-oxo-6-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate

ethyl 3-[2-(1-benzylpiperidin-4-yl)ethyl]-4-methyl-2-oxo-6-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 162524332) has the molecular formula C36H50N4O4 and a molecular weight of 602.82 g/mol. Its IUPAC name is ethyl 3-[2-(1-benzylpiperidin-4-yl)ethyl]-4-methyl-2-oxo-6-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(1-benzylpiperidin-4-yl)ethyl]-4-methyl-2-oxo-6-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID162524332
Molecular FormulaC36H50N4O4
Molecular Weight602.82 g/mol
Exact Mass602.38
IUPAC Nameethyl 3-[2-(1-benzylpiperidin-4-yl)ethyl]-4-methyl-2-oxo-6-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(CCC2CCN(Cc3ccccc3)CC2)C(=O)NC1c1ccc(OCCCCN2CCCC2)cc1
InChIInChI=1S/C36H50N4O4/c1-3-43-35(41)33-28(2)40(25-19-29-17-23-39(24-18-29)27-30-11-5-4-6-12-30)36(42)37-34(33)31-13-15-32(16-14-31)44-26-10-9-22-38-20-7-8-21-38/h4-6,11-16,29,34H,3,7-10,17-27H2,1-2H3,(H,37,42)
InChIKeyMIVCVDNWVDMLHO-UHFFFAOYSA-N
XLogP6.15
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.82
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(1-benzylpiperidin-4-yl)ethyl]-4-methyl-2-oxo-6-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-[2-(1-benzylpiperidin-4-yl)ethyl]-4-methyl-2-oxo-6-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 162524332) is ethyl 3-[2-(1-benzylpiperidin-4-yl)ethyl]-4-methyl-2-oxo-6-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-[2-(1-benzylpiperidin-4-yl)ethyl]-4-methyl-2-oxo-6-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-[2-(1-benzylpiperidin-4-yl)ethyl]-4-methyl-2-oxo-6-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(CCC2CCN(Cc3ccccc3)CC2)C(=O)NC1c1ccc(OCCCCN2CCCC2)cc1.
What is the InChIKey of ethyl 3-[2-(1-benzylpiperidin-4-yl)ethyl]-4-methyl-2-oxo-6-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is MIVCVDNWVDMLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N4O4/c1-3-43-35(41)33-28(2)40(25-19-29-17-23-39(24-18-29)27-30-11-5-4-6-12-30)36(42)37-34(33)31-13-15-32(16-14-31)44-26-10-9-22-38-20-7-8-21-38/h4-6,11-16,29,34H,3,7-10,17-27H2,1-2H3,(H,37,42).
What are the key properties of ethyl 3-[2-(1-benzylpiperidin-4-yl)ethyl]-4-methyl-2-oxo-6-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
ethyl 3-[2-(1-benzylpiperidin-4-yl)ethyl]-4-methyl-2-oxo-6-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 602.82 g/mol, XLogP of 6.15, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(1-benzylpiperidin-4-yl)ethyl]-4-methyl-2-oxo-6-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 162524332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).