prop-2-enyl 4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C15H15ClN2O3 — CID 2854561

IUPACprop-2-enyl 4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN2O3/c1-3-8-21-14(19)12-9(2)17-15(20)18-13(12)10-4-6-11(16)7-5-10/h3-7,13H,1,8H2,2H3,(H2,17,18,20)
InChIKeyQHUHKJJEVKWZDX-UHFFFAOYSA-N
MW306.75 g/mol
LogP2.70
Rot. Bonds4

About prop-2-enyl 4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

prop-2-enyl 4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2854561) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is prop-2-enyl 4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2854561
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Nameprop-2-enyl 4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN2O3/c1-3-8-21-14(19)12-9(2)17-15(20)18-13(12)10-4-6-11(16)7-5-10/h3-7,13H,1,8H2,2H3,(H2,17,18,20)
InChIKeyQHUHKJJEVKWZDX-UHFFFAOYSA-N
XLogP2.70
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of prop-2-enyl 4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2854561) is prop-2-enyl 4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for prop-2-enyl 4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for prop-2-enyl 4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is C=CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Cl)cc1.
What is the InChIKey of prop-2-enyl 4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is QHUHKJJEVKWZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-3-8-21-14(19)12-9(2)17-15(20)18-13(12)10-4-6-11(16)7-5-10/h3-7,13H,1,8H2,2H3,(H2,17,18,20).
What are the key properties of prop-2-enyl 4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
prop-2-enyl 4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 306.75 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2854561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).