6-bromo-N-[3-(methylamino)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;hydrochloride

C10H14BrClN6O — CID 119431692

IUPAC6-bromo-N-[3-(methylamino)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;hydrochloride
SMILESCNCCCNC(=O)c1nc2ncc(Br)cn2n1.Cl
InChIInChI=1S/C10H13BrN6O.ClH/c1-12-3-2-4-13-9(18)8-15-10-14-5-7(11)6-17(10)16-8;/h5-6,12H,2-4H2,1H3,(H,13,18);1H
InChIKeyFCZDYNUPFNQMRH-UHFFFAOYSA-N
MW349.62 g/mol
LogP0.65
Rot. Bonds5

About 6-bromo-N-[3-(methylamino)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;hydrochloride

6-bromo-N-[3-(methylamino)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;hydrochloride (PubChem CID 119431692) has the molecular formula C10H14BrClN6O and a molecular weight of 349.62 g/mol. Its IUPAC name is 6-bromo-N-[3-(methylamino)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name6-bromo-N-[3-(methylamino)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;hydrochloride
PubChem CID119431692
Molecular FormulaC10H14BrClN6O
Molecular Weight349.62 g/mol
Exact Mass348.01
IUPAC Name6-bromo-N-[3-(methylamino)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;hydrochloride
SMILESCNCCCNC(=O)c1nc2ncc(Br)cn2n1.Cl
InChIInChI=1S/C10H13BrN6O.ClH/c1-12-3-2-4-13-9(18)8-15-10-14-5-7(11)6-17(10)16-8;/h5-6,12H,2-4H2,1H3,(H,13,18);1H
InChIKeyFCZDYNUPFNQMRH-UHFFFAOYSA-N
XLogP0.65
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.62
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[3-(methylamino)propyl]pyridine-2-carboxamide;dihydrochloride
CID 119431575
6-bromo-N-[(2-hydroxycyclopentyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 111471419
6-bromo-N-piperidin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;hydrochloride
CID 119387968
(2S)-2-[(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]hexanoic acid
CID 120615656
6-bromo-N-[(3S)-3-methyloxolan-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 164638263
N-(8-azabicyclo[3.2.1]octan-3-yl)-6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 119457224
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 19583597
1-(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-(methylamino)ethanol
CID 84809479
N-hexyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 171315776
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 17023663
7-methyl-N-[2-(methylamino)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;dihydrochloride
CID 119504074
5-bromo-N-[3-(methylamino)propyl]pyridine-3-carboxamide
CID 43600789

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[3-(methylamino)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;hydrochloride?
The IUPAC name of 6-bromo-N-[3-(methylamino)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;hydrochloride (CID 119431692) is 6-bromo-N-[3-(methylamino)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;hydrochloride.
What is the SMILES notation for 6-bromo-N-[3-(methylamino)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;hydrochloride?
The canonical SMILES for 6-bromo-N-[3-(methylamino)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;hydrochloride is CNCCCNC(=O)c1nc2ncc(Br)cn2n1.Cl.
What is the InChIKey of 6-bromo-N-[3-(methylamino)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;hydrochloride?
The InChIKey is FCZDYNUPFNQMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN6O.ClH/c1-12-3-2-4-13-9(18)8-15-10-14-5-7(11)6-17(10)16-8;/h5-6,12H,2-4H2,1H3,(H,13,18);1H.
What are the key properties of 6-bromo-N-[3-(methylamino)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;hydrochloride?
6-bromo-N-[3-(methylamino)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;hydrochloride has a molecular weight of 349.62 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[3-(methylamino)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 119431692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).