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

C28H44N2O4 — CID 118732830

IUPAChexadecyl 4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)C1=C(C)NC(=O)NC1c1cccc(O)c1
InChIInChI=1S/C28H44N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-34-27(32)25-22(2)29-28(33)30-26(25)23-18-17-19-24(31)21-23/h17-19,21,26,31H,3-16,20H2,1-2H3,(H2,29,30,33)
InChIKeyGAECSBBAMXVWNJ-UHFFFAOYSA-N
MW472.67 g/mol
LogP7.04
Rot. Bonds17

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

hexadecyl 4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 118732830) has the molecular formula C28H44N2O4 and a molecular weight of 472.67 g/mol. Its IUPAC name is hexadecyl 4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namehexadecyl 4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID118732830
Molecular FormulaC28H44N2O4
Molecular Weight472.67 g/mol
Exact Mass472.33
IUPAC Namehexadecyl 4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)C1=C(C)NC(=O)NC1c1cccc(O)c1
InChIInChI=1S/C28H44N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-34-27(32)25-22(2)29-28(33)30-26(25)23-18-17-19-24(31)21-23/h17-19,21,26,31H,3-16,20H2,1-2H3,(H2,29,30,33)
InChIKeyGAECSBBAMXVWNJ-UHFFFAOYSA-N
XLogP7.04
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexadecyl 4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of hexadecyl 4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 118732830) is hexadecyl 4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for hexadecyl 4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for hexadecyl 4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCCCCCCCCCCCCCOC(=O)C1=C(C)NC(=O)NC1c1cccc(O)c1.
What is the InChIKey of hexadecyl 4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GAECSBBAMXVWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-34-27(32)25-22(2)29-28(33)30-26(25)23-18-17-19-24(31)21-23/h17-19,21,26,31H,3-16,20H2,1-2H3,(H2,29,30,33).
What are the key properties of hexadecyl 4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
hexadecyl 4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 472.67 g/mol, XLogP of 7.04, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 118732830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).