ethyl 6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C15H24N4O5 — CID 33055290

IUPACethyl 6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)OCC)CC2)NC(=O)NC1
InChIInChI=1S/C15H24N4O5/c1-3-23-13(20)11-9-16-14(21)17-12(11)10-18-5-7-19(8-6-18)15(22)24-4-2/h3-10H2,1-2H3,(H2,16,17,21)
InChIKeyJIKCOKMVIGCAIG-UHFFFAOYSA-N
MW340.38 g/mol
LogP-0.11
Rot. Bonds5

About ethyl 6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 33055290) has the molecular formula C15H24N4O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is ethyl 6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID33055290
Molecular FormulaC15H24N4O5
Molecular Weight340.38 g/mol
Exact Mass340.17
IUPAC Nameethyl 6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)OCC)CC2)NC(=O)NC1
InChIInChI=1S/C15H24N4O5/c1-3-23-13(20)11-9-16-14(21)17-12(11)10-18-5-7-19(8-6-18)15(22)24-4-2/h3-10H2,1-2H3,(H2,16,17,21)
InChIKeyJIKCOKMVIGCAIG-UHFFFAOYSA-N
XLogP-0.11
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 33055290) is ethyl 6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)OCC)CC2)NC(=O)NC1.
What is the InChIKey of ethyl 6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is JIKCOKMVIGCAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O5/c1-3-23-13(20)11-9-16-14(21)17-12(11)10-18-5-7-19(8-6-18)15(22)24-4-2/h3-10H2,1-2H3,(H2,16,17,21).
What are the key properties of ethyl 6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 340.38 g/mol, XLogP of -0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 33055290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).