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

C17H20N2O3 — CID 15361019

IUPACethyl 6-methyl-2-oxo-4-(2-prop-2-enylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=CCc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCC
InChIInChI=1S/C17H20N2O3/c1-4-8-12-9-6-7-10-13(12)15-14(16(20)22-5-2)11(3)18-17(21)19-15/h4,6-7,9-10,15H,1,5,8H2,2-3H3,(H2,18,19,21)
InChIKeyYTXHZMWMRJKGEZ-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.61
Rot. Bonds5

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

ethyl 6-methyl-2-oxo-4-(2-prop-2-enylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 15361019) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is ethyl 6-methyl-2-oxo-4-(2-prop-2-enylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-oxo-4-(2-prop-2-enylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID15361019
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Nameethyl 6-methyl-2-oxo-4-(2-prop-2-enylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=CCc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCC
InChIInChI=1S/C17H20N2O3/c1-4-8-12-9-6-7-10-13(12)15-14(16(20)22-5-2)11(3)18-17(21)19-15/h4,6-7,9-10,15H,1,5,8H2,2-3H3,(H2,18,19,21)
InChIKeyYTXHZMWMRJKGEZ-UHFFFAOYSA-N
XLogP2.61
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691366
2-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-N-hydroxybenzeneamine oxide
CID 163170059
2-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-N-hydroxybenzeneamine oxide
CID 163170061
ethyl 4-[2-(3-hydroxyprop-1-ynyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 52951641
propyl (4S)-4-(2-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7053037
ethyl (4R)-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 818245
ethyl (4R)-6-methyl-2-oxo-4-pyridin-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6976335
pentyl 4-(2-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3090697
2,2,2-trichloroethyl (4S)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1123104
ethyl 4-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4293970
ethyl (4S)-4-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7720762
prop-2-enyl 6-methyl-2-oxo-4-pyridin-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 23912859

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-oxo-4-(2-prop-2-enylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-2-oxo-4-(2-prop-2-enylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 15361019) is ethyl 6-methyl-2-oxo-4-(2-prop-2-enylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-oxo-4-(2-prop-2-enylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-oxo-4-(2-prop-2-enylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is C=CCc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCC.
What is the InChIKey of ethyl 6-methyl-2-oxo-4-(2-prop-2-enylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YTXHZMWMRJKGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-4-8-12-9-6-7-10-13(12)15-14(16(20)22-5-2)11(3)18-17(21)19-15/h4,6-7,9-10,15H,1,5,8H2,2-3H3,(H2,18,19,21).
What are the key properties of ethyl 6-methyl-2-oxo-4-(2-prop-2-enylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-methyl-2-oxo-4-(2-prop-2-enylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-oxo-4-(2-prop-2-enylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 15361019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).