methyl (6R)-6-(2,6-difluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate

C16H16F2N2O3 — CID 8649467

IUPACmethyl (6R)-6-(2,6-difluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
SMILESC=CCN1C(=O)N[C@@H](c2c(F)cccc2F)C(C(=O)OC)=C1C
InChIInChI=1S/C16H16F2N2O3/c1-4-8-20-9(2)12(15(21)23-3)14(19-16(20)22)13-10(17)6-5-7-11(13)18/h4-7,14H,1,8H2,2-3H3,(H,19,22)/t14-/m1/s1
InChIKeyVSYTYMHSUAYNGV-CQSZACIVSA-N
MW322.31 g/mol
LogP2.66
Rot. Bonds4

About methyl (6R)-6-(2,6-difluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate

methyl (6R)-6-(2,6-difluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 8649467) has the molecular formula C16H16F2N2O3 and a molecular weight of 322.31 g/mol. Its IUPAC name is methyl (6R)-6-(2,6-difluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-6-(2,6-difluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID8649467
Molecular FormulaC16H16F2N2O3
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Namemethyl (6R)-6-(2,6-difluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
SMILESC=CCN1C(=O)N[C@@H](c2c(F)cccc2F)C(C(=O)OC)=C1C
InChIInChI=1S/C16H16F2N2O3/c1-4-8-20-9(2)12(15(21)23-3)14(19-16(20)22)13-10(17)6-5-7-11(13)18/h4-7,14H,1,8H2,2-3H3,(H,19,22)/t14-/m1/s1
InChIKeyVSYTYMHSUAYNGV-CQSZACIVSA-N
XLogP2.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (6R)-6-(2,6-difluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxyethyl (6R)-6-(2-chloro-6-fluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 8649507
methyl (6S)-6-(2,6-difluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 41037130
methyl (6R)-6-(4-chlorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 40699241
methyl 6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42914608
methyl (6R)-6-(2,6-difluorophenyl)-4-methyl-2-oxo-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate
CID 27163166
2-methoxyethyl (6S)-6-(3-fluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 8649496
ethyl (6S)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651049
ethyl (6R)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651048
2-methoxyethyl 3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 43001490
4-[(6R)-6-(2,6-difluorophenyl)-5-(2-methoxyethoxycarbonyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate
CID 8649757
methyl 4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
CID 881982
methyl 6-(2,4-difluorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17442427

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-6-(2,6-difluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6R)-6-(2,6-difluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 8649467) is methyl (6R)-6-(2,6-difluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6R)-6-(2,6-difluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6R)-6-(2,6-difluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is C=CCN1C(=O)N[C@@H](c2c(F)cccc2F)C(C(=O)OC)=C1C.
What is the InChIKey of methyl (6R)-6-(2,6-difluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is VSYTYMHSUAYNGV-CQSZACIVSA-N. The full InChI is InChI=1S/C16H16F2N2O3/c1-4-8-20-9(2)12(15(21)23-3)14(19-16(20)22)13-10(17)6-5-7-11(13)18/h4-7,14H,1,8H2,2-3H3,(H,19,22)/t14-/m1/s1.
What are the key properties of methyl (6R)-6-(2,6-difluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?
methyl (6R)-6-(2,6-difluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 322.31 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-6-(2,6-difluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 8649467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).