benzyl 6-[2-(4-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C26H25N3O4 — CID 154072619

IUPACbenzyl 6-[2-(4-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(CCC2=C(C(=O)OCc3ccccc3)C(c3ccncc3)NC(=O)N2)cc1
InChIInChI=1S/C26H25N3O4/c1-32-21-10-7-18(8-11-21)9-12-22-23(25(30)33-17-19-5-3-2-4-6-19)24(29-26(31)28-22)20-13-15-27-16-14-20/h2-8,10-11,13-16,24H,9,12,17H2,1H3,(H2,28,29,31)
InChIKeyGIDKRZDTASTNGZ-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.07
Rot. Bonds8

About benzyl 6-[2-(4-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

benzyl 6-[2-(4-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 154072619) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is benzyl 6-[2-(4-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 6-[2-(4-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID154072619
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Namebenzyl 6-[2-(4-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(CCC2=C(C(=O)OCc3ccccc3)C(c3ccncc3)NC(=O)N2)cc1
InChIInChI=1S/C26H25N3O4/c1-32-21-10-7-18(8-11-21)9-12-22-23(25(30)33-17-19-5-3-2-4-6-19)24(29-26(31)28-22)20-13-15-27-16-14-20/h2-8,10-11,13-16,24H,9,12,17H2,1H3,(H2,28,29,31)
InChIKeyGIDKRZDTASTNGZ-UHFFFAOYSA-N
XLogP4.07
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl 6-[2-(4-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

(3-cyanophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 143760010
(3-fluorophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 68848711
(3-aminophenyl)methyl 4-(4-methoxyphenyl)-6-[2-(2-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 89204368
benzyl 6-[2-(2-chlorophenyl)ethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 68850057
(3-fluorophenyl)methyl 4-(4-fluorophenyl)-6-[2-(3-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 68849426
6-[2-(4-hydroxyphenyl)ethyl]-5-[3-(4-hydroxyphenyl)propanoyl]-4-(4-methoxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 71615464
methyl 4-(4-chlorophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5461451
(4-methoxyphenyl)methyl (4S)-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1351109
(3-fluorophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-pyridin-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 143759999
(4-methoxyphenyl)methyl 4-methyl-2-oxo-6-phenyl-3-(4-phenylbutyl)-1,6-dihydropyrimidine-5-carboxylate
CID 71552797
benzyl 6-[2-(3-methoxyphenyl)ethyl]-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 87599268
methyl 6-butyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844427

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[2-(4-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of benzyl 6-[2-(4-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 154072619) is benzyl 6-[2-(4-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 6-[2-(4-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for benzyl 6-[2-(4-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1ccc(CCC2=C(C(=O)OCc3ccccc3)C(c3ccncc3)NC(=O)N2)cc1.
What is the InChIKey of benzyl 6-[2-(4-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GIDKRZDTASTNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-32-21-10-7-18(8-11-21)9-12-22-23(25(30)33-17-19-5-3-2-4-6-19)24(29-26(31)28-22)20-13-15-27-16-14-20/h2-8,10-11,13-16,24H,9,12,17H2,1H3,(H2,28,29,31).
What are the key properties of benzyl 6-[2-(4-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
benzyl 6-[2-(4-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 443.50 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[2-(4-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 154072619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).