ethyl 4-methyl-1,5-bis(2-methylpropyl)-6-oxopyrimidine-2-carboxylate

C16H26N2O3 — CID 53348871

IUPACethyl 4-methyl-1,5-bis(2-methylpropyl)-6-oxopyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(C)c(CC(C)C)c(=O)n1CC(C)C
InChIInChI=1S/C16H26N2O3/c1-7-21-16(20)14-17-12(6)13(8-10(2)3)15(19)18(14)9-11(4)5/h10-11H,7-9H2,1-6H3
InChIKeyZDLNJEBAOCIHEO-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.58
Rot. Bonds6

About ethyl 4-methyl-1,5-bis(2-methylpropyl)-6-oxopyrimidine-2-carboxylate

ethyl 4-methyl-1,5-bis(2-methylpropyl)-6-oxopyrimidine-2-carboxylate (PubChem CID 53348871) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is ethyl 4-methyl-1,5-bis(2-methylpropyl)-6-oxopyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-1,5-bis(2-methylpropyl)-6-oxopyrimidine-2-carboxylate
PubChem CID53348871
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Nameethyl 4-methyl-1,5-bis(2-methylpropyl)-6-oxopyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(C)c(CC(C)C)c(=O)n1CC(C)C
InChIInChI=1S/C16H26N2O3/c1-7-21-16(20)14-17-12(6)13(8-10(2)3)15(19)18(14)9-11(4)5/h10-11H,7-9H2,1-6H3
InChIKeyZDLNJEBAOCIHEO-UHFFFAOYSA-N
XLogP2.58
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-[2-methyl-6-oxo-4,5-di(propan-2-yl)pyrimidin-1-yl]acetate
CID 70301496
Ethyl 2-[6-oxo-4,5-di(propan-2-yl)pyrimidin-1-yl]acetate
CID 143642134
Ethyl 1-butyl-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate
CID 53348667
Ethyl 1-(4-ethoxy-4-oxobutyl)-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate
CID 53348766
Ethyl 4-methyl-1-(2-methylpropyl)-5-octyl-6-oxopyrimidine-2-carboxylate
CID 53348767
Methyl 1-butyl-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate
CID 53350164
ethyl 2-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-methylamino]acetate
CID 135999710

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-1,5-bis(2-methylpropyl)-6-oxopyrimidine-2-carboxylate?
The IUPAC name of ethyl 4-methyl-1,5-bis(2-methylpropyl)-6-oxopyrimidine-2-carboxylate (CID 53348871) is ethyl 4-methyl-1,5-bis(2-methylpropyl)-6-oxopyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 4-methyl-1,5-bis(2-methylpropyl)-6-oxopyrimidine-2-carboxylate?
The canonical SMILES for ethyl 4-methyl-1,5-bis(2-methylpropyl)-6-oxopyrimidine-2-carboxylate is CCOC(=O)c1nc(C)c(CC(C)C)c(=O)n1CC(C)C.
What is the InChIKey of ethyl 4-methyl-1,5-bis(2-methylpropyl)-6-oxopyrimidine-2-carboxylate?
The InChIKey is ZDLNJEBAOCIHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-7-21-16(20)14-17-12(6)13(8-10(2)3)15(19)18(14)9-11(4)5/h10-11H,7-9H2,1-6H3.
What are the key properties of ethyl 4-methyl-1,5-bis(2-methylpropyl)-6-oxopyrimidine-2-carboxylate?
ethyl 4-methyl-1,5-bis(2-methylpropyl)-6-oxopyrimidine-2-carboxylate has a molecular weight of 294.40 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-1,5-bis(2-methylpropyl)-6-oxopyrimidine-2-carboxylate is sourced from PubChem (CID 53348871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).