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

C27H25BrN6O4 — CID 4843879

IUPAC7-(4-bromophenyl)-5-methyl-N-pyridin-2-yl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc(-c2nc3n(n2)C(c2ccc(Br)cc2)C(C(=O)Nc2ccccn2)=C(C)N3)cc(OC)c1OC
InChIInChI=1S/C27H25BrN6O4/c1-15-22(26(35)31-21-7-5-6-12-29-21)23(16-8-10-18(28)11-9-16)34-27(30-15)32-25(33-34)17-13-19(36-2)24(38-4)20(14-17)37-3/h5-14,23H,1-4H3,(H,29,31,35)(H,30,32,33)
InChIKeySMLJJYDHQRHNQH-UHFFFAOYSA-N
MW577.44 g/mol
LogP5.06
Rot. Bonds7

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

7-(4-bromophenyl)-5-methyl-N-pyridin-2-yl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 4843879) has the molecular formula C27H25BrN6O4 and a molecular weight of 577.44 g/mol. Its IUPAC name is 7-(4-bromophenyl)-5-methyl-N-pyridin-2-yl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(4-bromophenyl)-5-methyl-N-pyridin-2-yl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID4843879
Molecular FormulaC27H25BrN6O4
Molecular Weight577.44 g/mol
Exact Mass576.11
IUPAC Name7-(4-bromophenyl)-5-methyl-N-pyridin-2-yl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc(-c2nc3n(n2)C(c2ccc(Br)cc2)C(C(=O)Nc2ccccn2)=C(C)N3)cc(OC)c1OC
InChIInChI=1S/C27H25BrN6O4/c1-15-22(26(35)31-21-7-5-6-12-29-21)23(16-8-10-18(28)11-9-16)34-27(30-15)32-25(33-34)17-13-19(36-2)24(38-4)20(14-17)37-3/h5-14,23H,1-4H3,(H,29,31,35)(H,30,32,33)
InChIKeySMLJJYDHQRHNQH-UHFFFAOYSA-N
XLogP5.06
TPSA112.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.44
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

7-(4-bromophenyl)-N-(2-methoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135676689
(7S)-5-methyl-7-phenyl-N-pyridin-3-yl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136761746
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
7-(3,4-dichlorophenyl)-5-methyl-2-phenyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135838937
(7S)-7-(2,5-dimethoxyphenyl)-5-methyl-2-phenyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1187710
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
7-(4-ethoxyphenyl)-5-methyl-N-pyridin-3-yl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135553779
7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135832441
5-methyl-2-(4-methylphenyl)-N-phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135814703
5-methyl-N-pyridin-2-yl-2,7-dipyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135765651
2-(4-methoxyphenyl)-5-methyl-N-phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135584309
2-(4-tert-butylphenyl)-5-methyl-N-phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135845840

Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)-5-methyl-N-pyridin-2-yl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(4-bromophenyl)-5-methyl-N-pyridin-2-yl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 4843879) is 7-(4-bromophenyl)-5-methyl-N-pyridin-2-yl-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-(4-bromophenyl)-5-methyl-N-pyridin-2-yl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(4-bromophenyl)-5-methyl-N-pyridin-2-yl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc(-c2nc3n(n2)C(c2ccc(Br)cc2)C(C(=O)Nc2ccccn2)=C(C)N3)cc(OC)c1OC.
What is the InChIKey of 7-(4-bromophenyl)-5-methyl-N-pyridin-2-yl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is SMLJJYDHQRHNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN6O4/c1-15-22(26(35)31-21-7-5-6-12-29-21)23(16-8-10-18(28)11-9-16)34-27(30-15)32-25(33-34)17-13-19(36-2)24(38-4)20(14-17)37-3/h5-14,23H,1-4H3,(H,29,31,35)(H,30,32,33).
What are the key properties of 7-(4-bromophenyl)-5-methyl-N-pyridin-2-yl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(4-bromophenyl)-5-methyl-N-pyridin-2-yl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 577.44 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenyl)-5-methyl-N-pyridin-2-yl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 4843879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).