1-pyrimidin-2-yl-5-[[2,4,6-tris(methylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile

C15H16N12 — CID 89009909

IUPAC1-pyrimidin-2-yl-5-[[2,4,6-tris(methylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile
SMILESCNc1nc(NC)c(/N=N/c2c(C#N)cnn2-c2ncccn2)c(NC)n1
InChIInChI=1S/C15H16N12/c1-17-11-10(12(18-2)24-14(19-3)23-11)25-26-13-9(7-16)8-22-27(13)15-20-5-4-6-21-15/h4-6,8H,1-3H3,(H3,17,18,19,23,24)/b26-25+
InChIKeyINBGDZIWLVLWIV-OCEACIFDSA-N
MW364.38 g/mol
LogP1.86
Rot. Bonds6

About 1-pyrimidin-2-yl-5-[[2,4,6-tris(methylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile

1-pyrimidin-2-yl-5-[[2,4,6-tris(methylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile (PubChem CID 89009909) has the molecular formula C15H16N12 and a molecular weight of 364.38 g/mol. Its IUPAC name is 1-pyrimidin-2-yl-5-[[2,4,6-tris(methylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-pyrimidin-2-yl-5-[[2,4,6-tris(methylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile
PubChem CID89009909
Molecular FormulaC15H16N12
Molecular Weight364.38 g/mol
Exact Mass364.16
IUPAC Name1-pyrimidin-2-yl-5-[[2,4,6-tris(methylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile
SMILESCNc1nc(NC)c(/N=N/c2c(C#N)cnn2-c2ncccn2)c(NC)n1
InChIInChI=1S/C15H16N12/c1-17-11-10(12(18-2)24-14(19-3)23-11)25-26-13-9(7-16)8-22-27(13)15-20-5-4-6-21-15/h4-6,8H,1-3H3,(H3,17,18,19,23,24)/b26-25+
InChIKeyINBGDZIWLVLWIV-OCEACIFDSA-N
XLogP1.86
TPSA153.98 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.38
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-pyrimidin-2-yl-5-[[2,4,6-tris(methylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-pyrimidin-2-yl-5-[[2,4,6-tris(methylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile (CID 89009909) is 1-pyrimidin-2-yl-5-[[2,4,6-tris(methylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-pyrimidin-2-yl-5-[[2,4,6-tris(methylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-pyrimidin-2-yl-5-[[2,4,6-tris(methylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile is CNc1nc(NC)c(/N=N/c2c(C#N)cnn2-c2ncccn2)c(NC)n1.
What is the InChIKey of 1-pyrimidin-2-yl-5-[[2,4,6-tris(methylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile?
The InChIKey is INBGDZIWLVLWIV-OCEACIFDSA-N. The full InChI is InChI=1S/C15H16N12/c1-17-11-10(12(18-2)24-14(19-3)23-11)25-26-13-9(7-16)8-22-27(13)15-20-5-4-6-21-15/h4-6,8H,1-3H3,(H3,17,18,19,23,24)/b26-25+.
What are the key properties of 1-pyrimidin-2-yl-5-[[2,4,6-tris(methylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile?
1-pyrimidin-2-yl-5-[[2,4,6-tris(methylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile has a molecular weight of 364.38 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrimidin-2-yl-5-[[2,4,6-tris(methylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 89009909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).