N-(4-bromophenyl)-4-[[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]methyl]benzamide

C20H17BrN6O2 — CID 50751953

IUPACN-(4-bromophenyl)-4-[[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]methyl]benzamide
SMILESCc1cc(=O)n2[nH]c(NCc3ccc(C(=O)Nc4ccc(Br)cc4)cc3)nc2n1
InChIInChI=1S/C20H17BrN6O2/c1-12-10-17(28)27-20(23-12)25-19(26-27)22-11-13-2-4-14(5-3-13)18(29)24-16-8-6-15(21)7-9-16/h2-10H,11H2,1H3,(H,24,29)(H2,22,23,25,26)
InChIKeyYRBWOSBSHUAQQB-UHFFFAOYSA-N
MW453.30 g/mol
LogP3.35
Rot. Bonds5

About N-(4-bromophenyl)-4-[[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]methyl]benzamide

N-(4-bromophenyl)-4-[[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]methyl]benzamide (PubChem CID 50751953) has the molecular formula C20H17BrN6O2 and a molecular weight of 453.30 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-[[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-[[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]methyl]benzamide
PubChem CID50751953
Molecular FormulaC20H17BrN6O2
Molecular Weight453.30 g/mol
Exact Mass452.06
IUPAC NameN-(4-bromophenyl)-4-[[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]methyl]benzamide
SMILESCc1cc(=O)n2[nH]c(NCc3ccc(C(=O)Nc4ccc(Br)cc4)cc3)nc2n1
InChIInChI=1S/C20H17BrN6O2/c1-12-10-17(28)27-20(23-12)25-19(26-27)22-11-13-2-4-14(5-3-13)18(29)24-16-8-6-15(21)7-9-16/h2-10H,11H2,1H3,(H,24,29)(H2,22,23,25,26)
InChIKeyYRBWOSBSHUAQQB-UHFFFAOYSA-N
XLogP3.35
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 930029
4-chloro-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 930338
5-methyl-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 23610771
2-(4-methoxyphenyl)-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 23607375
2-[(4-fluorophenyl)methylamino]-5-[(4-methylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53208037
N-(4-bromophenyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 94872709
N-(4-bromophenyl)-6-[(4-methylphenyl)methylamino]pyridine-3-carboxamide
CID 109155992
ethyl 2-[2-[(4-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate
CID 23610612
5-(benzylamino)-N-(4-bromophenyl)pyridine-3-carboxamide
CID 109231882
methyl 2-[2-[(4-methoxyphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate
CID 23610617
2-(benzylamino)-5-[(4-ethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53003295
4-bromo-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]benzamide
CID 41247394

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-[[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]methyl]benzamide?
The IUPAC name of N-(4-bromophenyl)-4-[[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]methyl]benzamide (CID 50751953) is N-(4-bromophenyl)-4-[[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]methyl]benzamide.
What is the SMILES notation for N-(4-bromophenyl)-4-[[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]methyl]benzamide?
The canonical SMILES for N-(4-bromophenyl)-4-[[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]methyl]benzamide is Cc1cc(=O)n2[nH]c(NCc3ccc(C(=O)Nc4ccc(Br)cc4)cc3)nc2n1.
What is the InChIKey of N-(4-bromophenyl)-4-[[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]methyl]benzamide?
The InChIKey is YRBWOSBSHUAQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN6O2/c1-12-10-17(28)27-20(23-12)25-19(26-27)22-11-13-2-4-14(5-3-13)18(29)24-16-8-6-15(21)7-9-16/h2-10H,11H2,1H3,(H,24,29)(H2,22,23,25,26).
What are the key properties of N-(4-bromophenyl)-4-[[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]methyl]benzamide?
N-(4-bromophenyl)-4-[[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]methyl]benzamide has a molecular weight of 453.30 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-[[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]methyl]benzamide is sourced from PubChem (CID 50751953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).