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

C25H21BrN6O — CID 135591991

IUPAC7-(4-bromophenyl)-5-methyl-2-(2-methylphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2cccnc2)C(c2ccc(Br)cc2)n2nc(-c3ccccc3C)nc2N1
InChIInChI=1S/C25H21BrN6O/c1-15-6-3-4-8-20(15)23-30-25-28-16(2)21(24(33)29-19-7-5-13-27-14-19)22(32(25)31-23)17-9-11-18(26)12-10-17/h3-14,22H,1-2H3,(H,29,33)(H,28,30,31)
InChIKeyKTIWSBVFHMAOIA-UHFFFAOYSA-N
MW501.39 g/mol
LogP5.34
Rot. Bonds4

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

7-(4-bromophenyl)-5-methyl-2-(2-methylphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135591991) has the molecular formula C25H21BrN6O and a molecular weight of 501.39 g/mol. Its IUPAC name is 7-(4-bromophenyl)-5-methyl-2-(2-methylphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(4-bromophenyl)-5-methyl-2-(2-methylphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135591991
Molecular FormulaC25H21BrN6O
Molecular Weight501.39 g/mol
Exact Mass500.10
IUPAC Name7-(4-bromophenyl)-5-methyl-2-(2-methylphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2cccnc2)C(c2ccc(Br)cc2)n2nc(-c3ccccc3C)nc2N1
InChIInChI=1S/C25H21BrN6O/c1-15-6-3-4-8-20(15)23-30-25-28-16(2)21(24(33)29-19-7-5-13-27-14-19)22(32(25)31-23)17-9-11-18(26)12-10-17/h3-14,22H,1-2H3,(H,29,33)(H,28,30,31)
InChIKeyKTIWSBVFHMAOIA-UHFFFAOYSA-N
XLogP5.34
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.39
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-2-(2-methylphenyl)-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135721935
(7R)-2-(2-methoxyphenyl)-5-methyl-7-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136755077
5-methyl-2-(4-methylphenyl)-7-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135709910
5-methyl-7-phenyl-N-pyridin-3-yl-2-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135548896
2,7-bis(4-fluorophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135575348
7-(4-cyanophenyl)-5-methyl-2-(2-methylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135676780
7-(4-chlorophenyl)-2-(4-fluorophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135548894
5-methyl-2-(3-methylphenyl)-7-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135594306
2-(4-chlorophenyl)-7-(4-hydroxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135843183
5-methyl-2-(2-methylphenyl)-7-(3-methylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135823227
5-methyl-N,2-diphenyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4116212
2-(2-chlorophenyl)-5-methyl-N-pyridin-3-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135796025

Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)-5-methyl-2-(2-methylphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(4-bromophenyl)-5-methyl-2-(2-methylphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135591991) is 7-(4-bromophenyl)-5-methyl-2-(2-methylphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(4-bromophenyl)-5-methyl-2-(2-methylphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(4-bromophenyl)-5-methyl-2-(2-methylphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2cccnc2)C(c2ccc(Br)cc2)n2nc(-c3ccccc3C)nc2N1.
What is the InChIKey of 7-(4-bromophenyl)-5-methyl-2-(2-methylphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is KTIWSBVFHMAOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN6O/c1-15-6-3-4-8-20(15)23-30-25-28-16(2)21(24(33)29-19-7-5-13-27-14-19)22(32(25)31-23)17-9-11-18(26)12-10-17/h3-14,22H,1-2H3,(H,29,33)(H,28,30,31).
What are the key properties of 7-(4-bromophenyl)-5-methyl-2-(2-methylphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(4-bromophenyl)-5-methyl-2-(2-methylphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 501.39 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenyl)-5-methyl-2-(2-methylphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135591991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).