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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Related Compounds

1-[4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 3097577
Benzyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2836941
Cyclohexylmethyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2855319
Ethyl 4-(4-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 493411
4-(4-HO-PH)-6-ME-2-Oxo-1,2,3,4-4H-pyrimidine-5-carboxylic acid ethyl ester
CID 2787515
4-(4-methoxyphenyl)-4,6,7,8-tetrahydro-2,5(1H,3H)-quinazolinedione
CID 4149175
4-Methoxybenzyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2855521
5-Acetyl-4-(4-methoxy-phenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 2818276
Ethyl 4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-methyl-2-oxo-6-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3244421
Cyclohexyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2855382
Prop-2-en-1-yl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3089396
Ethyl 6-(4-methoxyphenyl)-5-methyl-2-oxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylate
CID 3103521

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).