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

C15H12BrClFN5O2 — CID 163404795

IUPACmethyl (4R)-6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CBr)NC(n2nccn2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C15H12BrClFN5O2/c1-25-14(24)12-11(7-16)21-15(23-19-4-5-20-23)22-13(12)9-3-2-8(18)6-10(9)17/h2-6,13H,7H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyMSQLOJSXBUYYAV-ZDUSSCGKSA-N
MW428.65 g/mol
LogP2.44
Rot. Bonds3

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

methyl (4R)-6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 163404795) has the molecular formula C15H12BrClFN5O2 and a molecular weight of 428.65 g/mol. Its IUPAC name is methyl (4R)-6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID163404795
Molecular FormulaC15H12BrClFN5O2
Molecular Weight428.65 g/mol
Exact Mass426.98
IUPAC Namemethyl (4R)-6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CBr)NC(n2nccn2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C15H12BrClFN5O2/c1-25-14(24)12-11(7-16)21-15(23-19-4-5-20-23)22-13(12)9-3-2-8(18)6-10(9)17/h2-6,13H,7H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyMSQLOJSXBUYYAV-ZDUSSCGKSA-N
XLogP2.44
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.65
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (4R)-6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 163404795) is methyl (4R)-6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4R)-6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (4R)-6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CBr)NC(n2nccn2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of methyl (4R)-6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is MSQLOJSXBUYYAV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H12BrClFN5O2/c1-25-14(24)12-11(7-16)21-15(23-19-4-5-20-23)22-13(12)9-3-2-8(18)6-10(9)17/h2-6,13H,7H2,1H3,(H,21,22)/t13-/m0/s1.
What are the key properties of methyl (4R)-6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
methyl (4R)-6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 428.65 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 163404795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).