ethyl 7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C15H14BrFN4O2 — CID 3238505

IUPACethyl 7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ncnn2C1c1cc(Br)ccc1F
InChIInChI=1S/C15H14BrFN4O2/c1-3-23-14(22)12-8(2)20-15-18-7-19-21(15)13(12)10-6-9(16)4-5-11(10)17/h4-7,13H,3H2,1-2H3,(H,18,19,20)
InChIKeyKODBONYZOQBXOT-UHFFFAOYSA-N
MW381.21 g/mol
LogP3.03
Rot. Bonds3

About ethyl 7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 3238505) has the molecular formula C15H14BrFN4O2 and a molecular weight of 381.21 g/mol. Its IUPAC name is ethyl 7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID3238505
Molecular FormulaC15H14BrFN4O2
Molecular Weight381.21 g/mol
Exact Mass380.03
IUPAC Nameethyl 7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ncnn2C1c1cc(Br)ccc1F
InChIInChI=1S/C15H14BrFN4O2/c1-3-23-14(22)12-8(2)20-15-18-7-19-21(15)13(12)10-6-9(16)4-5-11(10)17/h4-7,13H,3H2,1-2H3,(H,18,19,20)
InChIKeyKODBONYZOQBXOT-UHFFFAOYSA-N
XLogP3.03
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.21
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

1-[7-(3-Bromophenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 3489347
Ethyl 4-(2-bromo-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,2,4-triazol-1-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 77846842
Ethyl 7-(4-fluorophenyl)-5-propyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 666096
Allyl 7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3240825
Ethyl 4-(2-bromo-4-fluorophenyl)-2-(1-methyl-1,2,4-triazol-3-yl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 77847008
2-Methoxyethyl 5-methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 667365
Ethyl 7-(2-fluorophenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxylate
CID 3237726
Isopropyl 7-(3-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4086083
Ethyl 7-(4-fluorophenyl)-5-(trifluoromethyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4458439
Ethyl 5-methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 5080482
Methyl 5-ethyl-7-(4-fluorophenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4919548
2-Methoxyethyl 7-(4-fluorophenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 666493

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 3238505) is ethyl 7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2ncnn2C1c1cc(Br)ccc1F.
What is the InChIKey of ethyl 7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is KODBONYZOQBXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN4O2/c1-3-23-14(22)12-8(2)20-15-18-7-19-21(15)13(12)10-6-9(16)4-5-11(10)17/h4-7,13H,3H2,1-2H3,(H,18,19,20).
What are the key properties of ethyl 7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 381.21 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3238505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).