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

C20H26N2O4 — CID 2854424

IUPACcyclooctyl 4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC2CCCCCCC2)C(c2cccc(O)c2)NC(=O)N1
InChIInChI=1S/C20H26N2O4/c1-13-17(19(24)26-16-10-5-3-2-4-6-11-16)18(22-20(25)21-13)14-8-7-9-15(23)12-14/h7-9,12,16,18,23H,2-6,10-11H2,1H3,(H2,21,22,25)
InChIKeyHKFMJBJVFWZYBL-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.68
Rot. Bonds3

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

cyclooctyl 4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2854424) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is cyclooctyl 4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclooctyl 4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2854424
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Namecyclooctyl 4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC2CCCCCCC2)C(c2cccc(O)c2)NC(=O)N1
InChIInChI=1S/C20H26N2O4/c1-13-17(19(24)26-16-10-5-3-2-4-6-11-16)18(22-20(25)21-13)14-8-7-9-15(23)12-14/h7-9,12,16,18,23H,2-6,10-11H2,1H3,(H2,21,22,25)
InChIKeyHKFMJBJVFWZYBL-UHFFFAOYSA-N
XLogP3.68
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclooctyl 4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cyclooctyl 4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2854424) is cyclooctyl 4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cyclooctyl 4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cyclooctyl 4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OC2CCCCCCC2)C(c2cccc(O)c2)NC(=O)N1.
What is the InChIKey of cyclooctyl 4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HKFMJBJVFWZYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-13-17(19(24)26-16-10-5-3-2-4-6-11-16)18(22-20(25)21-13)14-8-7-9-15(23)12-14/h7-9,12,16,18,23H,2-6,10-11H2,1H3,(H2,21,22,25).
What are the key properties of cyclooctyl 4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
cyclooctyl 4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 3.68, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctyl 4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2854424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).