benzyl 3-butyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C24H28N2O4 — CID 5461673

IUPACbenzyl 3-butyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCN1C(=O)NC(c2ccc(OC)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIInChI=1S/C24H28N2O4/c1-4-5-15-26-17(2)21(23(27)30-16-18-9-7-6-8-10-18)22(25-24(26)28)19-11-13-20(29-3)14-12-19/h6-14,22H,4-5,15-16H2,1-3H3,(H,25,28)
InChIKeyZBKYKOTWTFTYST-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.58
Rot. Bonds8

About benzyl 3-butyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

benzyl 3-butyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 5461673) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is benzyl 3-butyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 3-butyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID5461673
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Namebenzyl 3-butyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCN1C(=O)NC(c2ccc(OC)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIInChI=1S/C24H28N2O4/c1-4-5-15-26-17(2)21(23(27)30-16-18-9-7-6-8-10-18)22(25-24(26)28)19-11-13-20(29-3)14-12-19/h6-14,22H,4-5,15-16H2,1-3H3,(H,25,28)
InChIKeyZBKYKOTWTFTYST-UHFFFAOYSA-N
XLogP4.58
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-butyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of benzyl 3-butyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 5461673) is benzyl 3-butyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 3-butyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for benzyl 3-butyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCCCN1C(=O)NC(c2ccc(OC)cc2)C(C(=O)OCc2ccccc2)=C1C.
What is the InChIKey of benzyl 3-butyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is ZBKYKOTWTFTYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-4-5-15-26-17(2)21(23(27)30-16-18-9-7-6-8-10-18)22(25-24(26)28)19-11-13-20(29-3)14-12-19/h6-14,22H,4-5,15-16H2,1-3H3,(H,25,28).
What are the key properties of benzyl 3-butyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
benzyl 3-butyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-butyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 5461673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).