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

C18H24N2O4 — CID 656213

IUPAChexyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(O)cc1
InChIInChI=1S/C18H24N2O4/c1-3-4-5-6-11-24-17(22)15-12(2)19-18(23)20-16(15)13-7-9-14(21)10-8-13/h7-10,16,21H,3-6,11H2,1-2H3,(H2,19,20,23)
InChIKeyWGLKDOVNLXLDHF-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.14
Rot. Bonds7

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

hexyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 656213) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is hexyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namehexyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID656213
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Namehexyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(O)cc1
InChIInChI=1S/C18H24N2O4/c1-3-4-5-6-11-24-17(22)15-12(2)19-18(23)20-16(15)13-7-9-14(21)10-8-13/h7-10,16,21H,3-6,11H2,1-2H3,(H2,19,20,23)
InChIKeyWGLKDOVNLXLDHF-UHFFFAOYSA-N
XLogP3.14
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.14
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 hexyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of hexyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 656213) is hexyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for hexyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for hexyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(O)cc1.
What is the InChIKey of hexyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WGLKDOVNLXLDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-3-4-5-6-11-24-17(22)15-12(2)19-18(23)20-16(15)13-7-9-14(21)10-8-13/h7-10,16,21H,3-6,11H2,1-2H3,(H2,19,20,23).
What are the key properties of hexyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
hexyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 656213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).