4-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-amine

C13H18BrN7 — CID 80841306

IUPAC4-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-amine
SMILESCc1nn(-c2nc(N)nc(N3CCCCC3)n2)c(C)c1Br
InChIInChI=1S/C13H18BrN7/c1-8-10(14)9(2)21(19-8)13-17-11(15)16-12(18-13)20-6-4-3-5-7-20/h3-7H2,1-2H3,(H2,15,16,17,18)
InChIKeyPVJKBBIPDPSSLY-UHFFFAOYSA-N
MW352.24 g/mol
LogP2.01
Rot. Bonds2

About 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-amine

4-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-amine (PubChem CID 80841306) has the molecular formula C13H18BrN7 and a molecular weight of 352.24 g/mol. Its IUPAC name is 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-amine
PubChem CID80841306
Molecular FormulaC13H18BrN7
Molecular Weight352.24 g/mol
Exact Mass351.08
IUPAC Name4-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-amine
SMILESCc1nn(-c2nc(N)nc(N3CCCCC3)n2)c(C)c1Br
InChIInChI=1S/C13H18BrN7/c1-8-10(14)9(2)21(19-8)13-17-11(15)16-12(18-13)20-6-4-3-5-7-20/h3-7H2,1-2H3,(H2,15,16,17,18)
InChIKeyPVJKBBIPDPSSLY-UHFFFAOYSA-N
XLogP2.01
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazine
CID 80901478
2-chloro-4-(4-chloro-3,5-dimethylpyrazol-1-yl)-6-pyrrolidin-1-yl-1,3,5-triazine
CID 62865955
4-(azepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 80764187
2,4,6-tri(piperidin-1-yl)-1,3,5-triazine
CID 2827031
4-N,4-N-diethyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80767241
4-(azocan-1-yl)-6-chloro-1,3,5-triazin-2-amine
CID 80764933
6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrimidine-2,4-diamine
CID 80856780
4-pyrrolidin-1-yl-6-(1,4-thiazepan-4-yl)-1,3,5-triazin-2-amine
CID 80795140
4-(4-methylazepan-1-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 80834390
4-(1-oxo-1,4-thiazinan-4-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 80805197
4-(3-ethylpiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 80775661
4-(4-chlorophenyl)sulfanyl-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 80873072

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-amine (CID 80841306) is 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-amine is Cc1nn(-c2nc(N)nc(N3CCCCC3)n2)c(C)c1Br.
What is the InChIKey of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-amine?
The InChIKey is PVJKBBIPDPSSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN7/c1-8-10(14)9(2)21(19-8)13-17-11(15)16-12(18-13)20-6-4-3-5-7-20/h3-7H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-amine?
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-amine has a molecular weight of 352.24 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 80841306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).