cyclooctyl 4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C28H34N2O5 — CID 2855368

IUPACcyclooctyl 4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc(C2NC(=O)NC(C)=C2C(=O)OC2CCCCCCC2)ccc1OCc1ccccc1
InChIInChI=1S/C28H34N2O5/c1-19-25(27(31)35-22-13-9-4-3-5-10-14-22)26(30-28(32)29-19)21-15-16-23(24(17-21)33-2)34-18-20-11-7-6-8-12-20/h6-8,11-12,15-17,22,26H,3-5,9-10,13-14,18H2,1-2H3,(H2,29,30,32)
InChIKeyLRWQNVWGQLFBDO-UHFFFAOYSA-N
MW478.59 g/mol
LogP5.56
Rot. Bonds7

About cyclooctyl 4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

cyclooctyl 4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2855368) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is cyclooctyl 4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclooctyl 4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2855368
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Namecyclooctyl 4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc(C2NC(=O)NC(C)=C2C(=O)OC2CCCCCCC2)ccc1OCc1ccccc1
InChIInChI=1S/C28H34N2O5/c1-19-25(27(31)35-22-13-9-4-3-5-10-14-22)26(30-28(32)29-19)21-15-16-23(24(17-21)33-2)34-18-20-11-7-6-8-12-20/h6-8,11-12,15-17,22,26H,3-5,9-10,13-14,18H2,1-2H3,(H2,29,30,32)
InChIKeyLRWQNVWGQLFBDO-UHFFFAOYSA-N
XLogP5.56
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze cyclooctyl 4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

cyclopentyl (4R)-4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1123112
propyl 4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845654
(4R)-5-benzoyl-4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 41114767
2-methylsulfanylethyl (4S)-4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102950
(4R)-4-(4-methoxy-3-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1192679
cyclooctyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3093332
cyclohexyl 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791854
cyclopentyl (4S)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 981283
methyl 4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4102498
ethyl (4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7121538
ethyl (4S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7121539
methyl 4-[[4-(5-benzoyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]methyl]benzoate
CID 3419495

Frequently Asked Questions

What is the IUPAC name of cyclooctyl 4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cyclooctyl 4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2855368) is cyclooctyl 4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cyclooctyl 4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cyclooctyl 4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1cc(C2NC(=O)NC(C)=C2C(=O)OC2CCCCCCC2)ccc1OCc1ccccc1.
What is the InChIKey of cyclooctyl 4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LRWQNVWGQLFBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-19-25(27(31)35-22-13-9-4-3-5-10-14-22)26(30-28(32)29-19)21-15-16-23(24(17-21)33-2)34-18-20-11-7-6-8-12-20/h6-8,11-12,15-17,22,26H,3-5,9-10,13-14,18H2,1-2H3,(H2,29,30,32).
What are the key properties of cyclooctyl 4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
cyclooctyl 4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 478.59 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctyl 4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2855368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).