pentyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H22N2O3 — CID 2847047

IUPACpentyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1
InChIInChI=1S/C17H22N2O3/c1-3-4-8-11-22-16(20)14-12(2)18-17(21)19-15(14)13-9-6-5-7-10-13/h5-7,9-10,15H,3-4,8,11H2,1-2H3,(H2,18,19,21)
InChIKeyJPLLGXLQFHFDNO-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.05
Rot. Bonds6

About pentyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

pentyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2847047) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is pentyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepentyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2847047
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Namepentyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1
InChIInChI=1S/C17H22N2O3/c1-3-4-8-11-22-16(20)14-12(2)18-17(21)19-15(14)13-9-6-5-7-10-13/h5-7,9-10,15H,3-4,8,11H2,1-2H3,(H2,18,19,21)
InChIKeyJPLLGXLQFHFDNO-UHFFFAOYSA-N
XLogP3.05
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 pentyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of pentyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2847047) is pentyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for pentyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for pentyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1.
What is the InChIKey of pentyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is JPLLGXLQFHFDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-3-4-8-11-22-16(20)14-12(2)18-17(21)19-15(14)13-9-6-5-7-10-13/h5-7,9-10,15H,3-4,8,11H2,1-2H3,(H2,18,19,21).
What are the key properties of pentyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
pentyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2847047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).