ethyl 4-butyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C12H20N2O3 — CID 11128419

IUPACethyl 4-butyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1NC(=O)NC(C)=C1C(=O)OCC
InChIInChI=1S/C12H20N2O3/c1-4-6-7-9-10(11(15)17-5-2)8(3)13-12(16)14-9/h9H,4-7H2,1-3H3,(H2,13,14,16)
InChIKeyRTSZOMAYNJOIPX-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.70
Rot. Bonds5

About ethyl 4-butyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-butyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 11128419) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl 4-butyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-butyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID11128419
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Nameethyl 4-butyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1NC(=O)NC(C)=C1C(=O)OCC
InChIInChI=1S/C12H20N2O3/c1-4-6-7-9-10(11(15)17-5-2)8(3)13-12(16)14-9/h9H,4-7H2,1-3H3,(H2,13,14,16)
InChIKeyRTSZOMAYNJOIPX-UHFFFAOYSA-N
XLogP1.70
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 6-methyl-4-octyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 102498027
ethyl (4R)-6-methyl-2-oxo-4-undecyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98131682
ethyl (4R)-4-heptyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92905967
ethyl 4-(2-chloroethyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 102341980
ethyl (4R)-2-oxo-4,6-dipropyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 93488806
4-butyl-N-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 71654434
5-ethoxycarbonyl-2,6-dimethyl-4-propyl-1,4-dihydropyridine-3-carboxylic acid
CID 23220426
ethyl (4R)-4-(3,4-dihydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7584002
ethyl 6-methyl-2-oxo-4-(2-trimethylsilylethynyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 102579599
ethyl (4S)-6-methyl-2-oxo-4-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1202613
ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 650029
butyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7093845

Frequently Asked Questions

What is the IUPAC name of ethyl 4-butyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-butyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 11128419) is ethyl 4-butyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-butyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-butyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCC1NC(=O)NC(C)=C1C(=O)OCC.
What is the InChIKey of ethyl 4-butyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is RTSZOMAYNJOIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-4-6-7-9-10(11(15)17-5-2)8(3)13-12(16)14-9/h9H,4-7H2,1-3H3,(H2,13,14,16).
What are the key properties of ethyl 4-butyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-butyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-butyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 11128419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).