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

C16H18N2O4 — CID 2907479

IUPACmethyl 6-methyl-2-oxo-4-(4-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=CCOc1ccc(C2NC(=O)NC(C)=C2C(=O)OC)cc1
InChIInChI=1S/C16H18N2O4/c1-4-9-22-12-7-5-11(6-8-12)14-13(15(19)21-3)10(2)17-16(20)18-14/h4-8,14H,1,9H2,2-3H3,(H2,17,18,20)
InChIKeyWHSLHTHZZIKJBD-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.05
Rot. Bonds5

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

methyl 6-methyl-2-oxo-4-(4-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2907479) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl 6-methyl-2-oxo-4-(4-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-oxo-4-(4-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2907479
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Namemethyl 6-methyl-2-oxo-4-(4-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=CCOc1ccc(C2NC(=O)NC(C)=C2C(=O)OC)cc1
InChIInChI=1S/C16H18N2O4/c1-4-9-22-12-7-5-11(6-8-12)14-13(15(19)21-3)10(2)17-16(20)18-14/h4-8,14H,1,9H2,2-3H3,(H2,17,18,20)
InChIKeyWHSLHTHZZIKJBD-UHFFFAOYSA-N
XLogP2.05
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 6-methyl-2-oxo-4-(4-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2922307
methyl (4S)-4-[4-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691661
methyl (4R)-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 677732
methyl (4R)-4-[4-(2-amino-2-oxoethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 697433
prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7283152
prop-2-enyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102823
methyl 6-methyl-4-[4-[(4-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845029
methyl 4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 84840912
methyl (4S)-6-methyl-2-oxo-4-(4-phenylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 698630
methyl (4S)-4-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1115219
methyl (4S)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 689403
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

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-oxo-4-(4-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-methyl-2-oxo-4-(4-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2907479) is methyl 6-methyl-2-oxo-4-(4-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-oxo-4-(4-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 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)OC)cc1.
What is the InChIKey of methyl 6-methyl-2-oxo-4-(4-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WHSLHTHZZIKJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-4-9-22-12-7-5-11(6-8-12)14-13(15(19)21-3)10(2)17-16(20)18-14/h4-8,14H,1,9H2,2-3H3,(H2,17,18,20).
What are the key properties of methyl 6-methyl-2-oxo-4-(4-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 6-methyl-2-oxo-4-(4-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-oxo-4-(4-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2907479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).