ethyl 3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

C18H24N2O3 — CID 5461672

IUPACethyl 3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCN1C(=O)NC(c2ccccc2)C(C(=O)OCC)=C1C
InChIInChI=1S/C18H24N2O3/c1-4-6-12-20-13(3)15(17(21)23-5-2)16(19-18(20)22)14-10-8-7-9-11-14/h7-11,16H,4-6,12H2,1-3H3,(H,19,22)
InChIKeyLVSVZPGCIUHEQK-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.39
Rot. Bonds6

About ethyl 3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

ethyl 3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 5461672) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is ethyl 3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID5461672
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Nameethyl 3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCN1C(=O)NC(c2ccccc2)C(C(=O)OCC)=C1C
InChIInChI=1S/C18H24N2O3/c1-4-6-12-20-13(3)15(17(21)23-5-2)16(19-18(20)22)14-10-8-7-9-11-14/h7-11,16H,4-6,12H2,1-3H3,(H,19,22)
InChIKeyLVSVZPGCIUHEQK-UHFFFAOYSA-N
XLogP3.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 5461672) is ethyl 3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is CCCCN1C(=O)NC(c2ccccc2)C(C(=O)OCC)=C1C.
What is the InChIKey of ethyl 3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is LVSVZPGCIUHEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-4-6-12-20-13(3)15(17(21)23-5-2)16(19-18(20)22)14-10-8-7-9-11-14/h7-11,16H,4-6,12H2,1-3H3,(H,19,22).
What are the key properties of ethyl 3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
ethyl 3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 5461672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).