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

C18H22N2O5 — CID 2922307

IUPAC2-methoxyethyl 6-methyl-2-oxo-4-(4-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=CCOc1ccc(C2NC(=O)NC(C)=C2C(=O)OCCOC)cc1
InChIInChI=1S/C18H22N2O5/c1-4-9-24-14-7-5-13(6-8-14)16-15(12(2)19-18(22)20-16)17(21)25-11-10-23-3/h4-8,16H,1,9-11H2,2-3H3,(H2,19,20,22)
InChIKeyZAGVHGVFZBMMND-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.07
Rot. Bonds8

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

2-methoxyethyl 6-methyl-2-oxo-4-(4-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2922307) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-methoxyethyl 6-methyl-2-oxo-4-(4-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 6-methyl-2-oxo-4-(4-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2922307
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name2-methoxyethyl 6-methyl-2-oxo-4-(4-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=CCOc1ccc(C2NC(=O)NC(C)=C2C(=O)OCCOC)cc1
InChIInChI=1S/C18H22N2O5/c1-4-9-24-14-7-5-13(6-8-14)16-15(12(2)19-18(22)20-16)17(21)25-11-10-23-3/h4-8,16H,1,9-11H2,2-3H3,(H2,19,20,22)
InChIKeyZAGVHGVFZBMMND-UHFFFAOYSA-N
XLogP2.07
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 4-[4-[4-[4-[5-(2-methoxyethoxycarbonyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]butoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21235523
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 (4S)-6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7073409
2-methoxyethyl 4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2923773
2-methoxyethyl (4S)-4-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41056616
butyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7073454
prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7283152
2-methoxyethyl 4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855893
2-methoxyethyl (4S)-6-methyl-4-naphthalen-2-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8811004
ethyl 4-[4-(2-hydroxyethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 23928066
prop-2-enyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 623634

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 6-methyl-2-oxo-4-(4-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl 6-methyl-2-oxo-4-(4-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2922307) is 2-methoxyethyl 6-methyl-2-oxo-4-(4-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl 6-methyl-2-oxo-4-(4-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl 6-methyl-2-oxo-4-(4-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is C=CCOc1ccc(C2NC(=O)NC(C)=C2C(=O)OCCOC)cc1.
What is the InChIKey of 2-methoxyethyl 6-methyl-2-oxo-4-(4-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZAGVHGVFZBMMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-4-9-24-14-7-5-13(6-8-14)16-15(12(2)19-18(22)20-16)17(21)25-11-10-23-3/h4-8,16H,1,9-11H2,2-3H3,(H2,19,20,22).
What are the key properties of 2-methoxyethyl 6-methyl-2-oxo-4-(4-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-methoxyethyl 6-methyl-2-oxo-4-(4-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 346.38 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 6-methyl-2-oxo-4-(4-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2922307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).