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

C17H18N2O5 — CID 7283152

IUPACprop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H18N2O5/c1-4-9-24-16(21)13-10(2)18-17(22)19-14(13)11-5-7-12(8-6-11)15(20)23-3/h4-8,14H,1,9H2,2-3H3,(H2,18,19,22)/t14-/m0/s1
InChIKeyWBVIVUTVKLVFEB-AWEZNQCLSA-N
MW330.34 g/mol
LogP1.83
Rot. Bonds5

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

prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7283152) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7283152
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Nameprop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H18N2O5/c1-4-9-24-16(21)13-10(2)18-17(22)19-14(13)11-5-7-12(8-6-11)15(20)23-3/h4-8,14H,1,9H2,2-3H3,(H2,18,19,22)/t14-/m0/s1
InChIKeyWBVIVUTVKLVFEB-AWEZNQCLSA-N
XLogP1.83
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7428454
2-methoxyethyl 4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2923773
prop-2-enyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 623634
methyl 6-methyl-2-oxo-4-(4-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2907479
prop-2-enyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102823
2-methoxyethyl 6-methyl-2-oxo-4-(4-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2922307
ethyl (4R)-4-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41056621
4-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]benzoate
CID 7721782
prop-2-enyl (4R)-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7182264
2-methoxyethyl (4S)-4-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41056616
[(E)-but-2-enyl] (4S)-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102936
prop-2-enyl 4-(4-methoxycarbonylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3105882

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7283152) is prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(C(=O)OC)cc1.
What is the InChIKey of prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WBVIVUTVKLVFEB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-4-9-24-16(21)13-10(2)18-17(22)19-14(13)11-5-7-12(8-6-11)15(20)23-3/h4-8,14H,1,9H2,2-3H3,(H2,18,19,22)/t14-/m0/s1.
What are the key properties of prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 330.34 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7283152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).