methyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C17H15BrClFN4O2 — CID 129056415

IUPACmethyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CBr)NC(c2nccn2C)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C17H15BrClFN4O2/c1-24-6-5-21-16(24)15-22-12(8-18)13(17(25)26-2)14(23-15)10-4-3-9(20)7-11(10)19/h3-7,14H,8H2,1-2H3,(H,22,23)
InChIKeyACUTZXQOAGWZLJ-UHFFFAOYSA-N
MW441.69 g/mol
LogP3.13
Rot. Bonds4

About methyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 129056415) has the molecular formula C17H15BrClFN4O2 and a molecular weight of 441.69 g/mol. Its IUPAC name is methyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID129056415
Molecular FormulaC17H15BrClFN4O2
Molecular Weight441.69 g/mol
Exact Mass440.01
IUPAC Namemethyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CBr)NC(c2nccn2C)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C17H15BrClFN4O2/c1-24-6-5-21-16(24)15-22-12(8-18)13(17(25)26-2)14(23-15)10-4-3-9(20)7-11(10)19/h3-7,14H,8H2,1-2H3,(H,22,23)
InChIKeyACUTZXQOAGWZLJ-UHFFFAOYSA-N
XLogP3.13
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.69
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

3-[1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoic acid
CID 118102882
4-[4-[3-[2-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl-ethylamino]ethyl]-2-oxoimidazolidin-1-yl]phenoxy]benzoic acid
CID 137385572
methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 78197115
methyl 6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 138731992
methyl 6-(bromomethyl)-2-(3,5-difluoro-2-pyridinyl)-4-(4-fluoro-2-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 142084905
methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-1,4-dihydropyrimidine-5-carboxylate
CID 142084951
3-[(8aS)-7-[[(4S)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid
CID 129056532
ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 141354183
methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 58665790
4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(4-methyl-2-pyridinyl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 146182550
methyl 4-(2-chloro-4-fluorophenyl)-6-[(prop-2-ynylamino)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 71494454
methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[[ethyl(2-hydroxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate
CID 10277660

Frequently Asked Questions

What is the IUPAC name of methyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 129056415) is methyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CBr)NC(c2nccn2C)=NC1c1ccc(F)cc1Cl.
What is the InChIKey of methyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is ACUTZXQOAGWZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClFN4O2/c1-24-6-5-21-16(24)15-22-12(8-18)13(17(25)26-2)14(23-15)10-4-3-9(20)7-11(10)19/h3-7,14H,8H2,1-2H3,(H,22,23).
What are the key properties of methyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
methyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 441.69 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 129056415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).