7-(3-bromophenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C22H22BrN5O4 — CID 135768888

IUPAC7-(3-bromophenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc(-c2nc3n(n2)C(c2cccc(Br)c2)C(C(N)=O)=C(C)N3)cc(OC)c1OC
InChIInChI=1S/C22H22BrN5O4/c1-11-17(20(24)29)18(12-6-5-7-14(23)8-12)28-22(25-11)26-21(27-28)13-9-15(30-2)19(32-4)16(10-13)31-3/h5-10,18H,1-4H3,(H2,24,29)(H,25,26,27)
InChIKeyCXDFBBVYMVZCMC-UHFFFAOYSA-N
MW500.35 g/mol
LogP3.51
Rot. Bonds6

About 7-(3-bromophenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(3-bromophenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135768888) has the molecular formula C22H22BrN5O4 and a molecular weight of 500.35 g/mol. Its IUPAC name is 7-(3-bromophenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(3-bromophenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135768888
Molecular FormulaC22H22BrN5O4
Molecular Weight500.35 g/mol
Exact Mass499.09
IUPAC Name7-(3-bromophenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc(-c2nc3n(n2)C(c2cccc(Br)c2)C(C(N)=O)=C(C)N3)cc(OC)c1OC
InChIInChI=1S/C22H22BrN5O4/c1-11-17(20(24)29)18(12-6-5-7-14(23)8-12)28-22(25-11)26-21(27-28)13-9-15(30-2)19(32-4)16(10-13)31-3/h5-10,18H,1-4H3,(H2,24,29)(H,25,26,27)
InChIKeyCXDFBBVYMVZCMC-UHFFFAOYSA-N
XLogP3.51
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.35
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(7R)-2-(4-methoxyphenyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136711303
5-methyl-7-pyridin-2-yl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135841042
(7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135935488
5-methyl-7-(5-methylfuran-2-yl)-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135719454
2-(4-tert-butylphenyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135734377
(7R)-7-(3-methoxyphenyl)-2-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136711329
5-methyl-2-(3-nitrophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135709943
7-(2-ethoxyphenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135685856
(7S)-7-(2-ethoxyphenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135877511
7-(3,4-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135681395
7-(3,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135796095
2-(4-ethoxyphenyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135584289

Frequently Asked Questions

What is the IUPAC name of 7-(3-bromophenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(3-bromophenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135768888) is 7-(3-bromophenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(3-bromophenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(3-bromophenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc(-c2nc3n(n2)C(c2cccc(Br)c2)C(C(N)=O)=C(C)N3)cc(OC)c1OC.
What is the InChIKey of 7-(3-bromophenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is CXDFBBVYMVZCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O4/c1-11-17(20(24)29)18(12-6-5-7-14(23)8-12)28-22(25-11)26-21(27-28)13-9-15(30-2)19(32-4)16(10-13)31-3/h5-10,18H,1-4H3,(H2,24,29)(H,25,26,27).
What are the key properties of 7-(3-bromophenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(3-bromophenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 500.35 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromophenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135768888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).