7-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C20H17BrClN5O2 — CID 4127151

IUPAC7-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3ncnn32)cc1Br
InChIInChI=1S/C20H17BrClN5O2/c1-11-17(19(28)26-14-6-4-13(22)5-7-14)18(27-20(25-11)23-10-24-27)12-3-8-16(29-2)15(21)9-12/h3-10,18H,1-2H3,(H,26,28)(H,23,24,25)
InChIKeyJWJKGUSLGPWQEM-UHFFFAOYSA-N
MW474.75 g/mol
LogP4.63
Rot. Bonds4

About 7-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 4127151) has the molecular formula C20H17BrClN5O2 and a molecular weight of 474.75 g/mol. Its IUPAC name is 7-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID4127151
Molecular FormulaC20H17BrClN5O2
Molecular Weight474.75 g/mol
Exact Mass473.03
IUPAC Name7-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3ncnn32)cc1Br
InChIInChI=1S/C20H17BrClN5O2/c1-11-17(19(28)26-14-6-4-13(22)5-7-14)18(27-20(25-11)23-10-24-27)12-3-8-16(29-2)15(21)9-12/h3-10,18H,1-2H3,(H,26,28)(H,23,24,25)
InChIKeyJWJKGUSLGPWQEM-UHFFFAOYSA-N
XLogP4.63
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.75
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 4127151) is 7-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(C2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3ncnn32)cc1Br.
What is the InChIKey of 7-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is JWJKGUSLGPWQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClN5O2/c1-11-17(19(28)26-14-6-4-13(22)5-7-14)18(27-20(25-11)23-10-24-27)12-3-8-16(29-2)15(21)9-12/h3-10,18H,1-2H3,(H,26,28)(H,23,24,25).
What are the key properties of 7-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 474.75 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 4127151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).