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

C16H14BrClFN5O2 — CID 153410206

IUPACethyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CBr)NC(n2nccn2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C16H14BrClFN5O2/c1-2-26-15(25)13-12(8-17)22-16(24-20-5-6-21-24)23-14(13)10-4-3-9(19)7-11(10)18/h3-7,14H,2,8H2,1H3,(H,22,23)
InChIKeyORJOFNPTLLAUOB-UHFFFAOYSA-N
MW442.68 g/mol
LogP2.83
Rot. Bonds4

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

ethyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 153410206) has the molecular formula C16H14BrClFN5O2 and a molecular weight of 442.68 g/mol. Its IUPAC name is ethyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID153410206
Molecular FormulaC16H14BrClFN5O2
Molecular Weight442.68 g/mol
Exact Mass441.00
IUPAC Nameethyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CBr)NC(n2nccn2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C16H14BrClFN5O2/c1-2-26-15(25)13-12(8-17)22-16(24-20-5-6-21-24)23-14(13)10-4-3-9(19)7-11(10)18/h3-7,14H,2,8H2,1H3,(H,22,23)
InChIKeyORJOFNPTLLAUOB-UHFFFAOYSA-N
XLogP2.83
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.68
LogP ≤ 52.83
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 ethyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 153410206) is ethyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CBr)NC(n2nccn2)=NC1c1ccc(F)cc1Cl.
What is the InChIKey of ethyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is ORJOFNPTLLAUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClFN5O2/c1-2-26-15(25)13-12(8-17)22-16(24-20-5-6-21-24)23-14(13)10-4-3-9(19)7-11(10)18/h3-7,14H,2,8H2,1H3,(H,22,23).
What are the key properties of ethyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 442.68 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 153410206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).