2-amino-4-(4-bromopyrazol-1-yl)-6-methylsulfanylpyrimidine-5-carbonitrile

C9H7BrN6S — CID 18507717

IUPAC2-amino-4-(4-bromopyrazol-1-yl)-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(N)nc(-n2cc(Br)cn2)c1C#N
InChIInChI=1S/C9H7BrN6S/c1-17-8-6(2-11)7(14-9(12)15-8)16-4-5(10)3-13-16/h3-4H,1H3,(H2,12,14,15)
InChIKeyQVCPTAZPLWAMMW-UHFFFAOYSA-N
MW311.17 g/mol
LogP1.60
Rot. Bonds2

About 2-amino-4-(4-bromopyrazol-1-yl)-6-methylsulfanylpyrimidine-5-carbonitrile

2-amino-4-(4-bromopyrazol-1-yl)-6-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 18507717) has the molecular formula C9H7BrN6S and a molecular weight of 311.17 g/mol. Its IUPAC name is 2-amino-4-(4-bromopyrazol-1-yl)-6-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-bromopyrazol-1-yl)-6-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID18507717
Molecular FormulaC9H7BrN6S
Molecular Weight311.17 g/mol
Exact Mass309.96
IUPAC Name2-amino-4-(4-bromopyrazol-1-yl)-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(N)nc(-n2cc(Br)cn2)c1C#N
InChIInChI=1S/C9H7BrN6S/c1-17-8-6(2-11)7(14-9(12)15-8)16-4-5(10)3-13-16/h3-4H,1H3,(H2,12,14,15)
InChIKeyQVCPTAZPLWAMMW-UHFFFAOYSA-N
XLogP1.60
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-amino-4-(4-bromopyrazol-1-yl)-6-methylsulfanylpyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-bromopyrazol-1-yl)-6-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-(4-bromopyrazol-1-yl)-6-methylsulfanylpyrimidine-5-carbonitrile (CID 18507717) is 2-amino-4-(4-bromopyrazol-1-yl)-6-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-bromopyrazol-1-yl)-6-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-(4-bromopyrazol-1-yl)-6-methylsulfanylpyrimidine-5-carbonitrile is CSc1nc(N)nc(-n2cc(Br)cn2)c1C#N.
What is the InChIKey of 2-amino-4-(4-bromopyrazol-1-yl)-6-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is QVCPTAZPLWAMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN6S/c1-17-8-6(2-11)7(14-9(12)15-8)16-4-5(10)3-13-16/h3-4H,1H3,(H2,12,14,15).
What are the key properties of 2-amino-4-(4-bromopyrazol-1-yl)-6-methylsulfanylpyrimidine-5-carbonitrile?
2-amino-4-(4-bromopyrazol-1-yl)-6-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 311.17 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-bromopyrazol-1-yl)-6-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 18507717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).