ethyl 6-oxo-2-pentyl-1H-pyrimidine-5-carboxylate

C12H18N2O3 — CID 19791890

IUPACethyl 6-oxo-2-pentyl-1H-pyrimidine-5-carboxylate
SMILESCCCCCc1ncc(C(=O)OCC)c(=O)[nH]1
InChIInChI=1S/C12H18N2O3/c1-3-5-6-7-10-13-8-9(11(15)14-10)12(16)17-4-2/h8H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyGQESVGJUXDARLT-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.68
Rot. Bonds6

About ethyl 6-oxo-2-pentyl-1H-pyrimidine-5-carboxylate

ethyl 6-oxo-2-pentyl-1H-pyrimidine-5-carboxylate (PubChem CID 19791890) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is ethyl 6-oxo-2-pentyl-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-2-pentyl-1H-pyrimidine-5-carboxylate
PubChem CID19791890
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Nameethyl 6-oxo-2-pentyl-1H-pyrimidine-5-carboxylate
SMILESCCCCCc1ncc(C(=O)OCC)c(=O)[nH]1
InChIInChI=1S/C12H18N2O3/c1-3-5-6-7-10-13-8-9(11(15)14-10)12(16)17-4-2/h8H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyGQESVGJUXDARLT-UHFFFAOYSA-N
XLogP1.68
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-oxo-2-pentyl-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-oxo-2-pentyl-1H-pyrimidine-5-carboxylate (CID 19791890) is ethyl 6-oxo-2-pentyl-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-oxo-2-pentyl-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-oxo-2-pentyl-1H-pyrimidine-5-carboxylate is CCCCCc1ncc(C(=O)OCC)c(=O)[nH]1.
What is the InChIKey of ethyl 6-oxo-2-pentyl-1H-pyrimidine-5-carboxylate?
The InChIKey is GQESVGJUXDARLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-5-6-7-10-13-8-9(11(15)14-10)12(16)17-4-2/h8H,3-7H2,1-2H3,(H,13,14,15).
What are the key properties of ethyl 6-oxo-2-pentyl-1H-pyrimidine-5-carboxylate?
ethyl 6-oxo-2-pentyl-1H-pyrimidine-5-carboxylate has a molecular weight of 238.29 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-2-pentyl-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 19791890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).