4-[(3-methylphenyl)methylamino]-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile

C16H19N7 — CID 134148335

IUPAC4-[(3-methylphenyl)methylamino]-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile
SMILESCc1cccc(CNc2nc(C#N)nc(N3CCNCC3)n2)c1
InChIInChI=1S/C16H19N7/c1-12-3-2-4-13(9-12)11-19-15-20-14(10-17)21-16(22-15)23-7-5-18-6-8-23/h2-4,9,18H,5-8,11H2,1H3,(H,19,20,21,22)
InChIKeyNJKWZQGOBIFPBG-UHFFFAOYSA-N
MW309.38 g/mol
LogP1.07
Rot. Bonds4

About 4-[(3-methylphenyl)methylamino]-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile

4-[(3-methylphenyl)methylamino]-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile (PubChem CID 134148335) has the molecular formula C16H19N7 and a molecular weight of 309.38 g/mol. Its IUPAC name is 4-[(3-methylphenyl)methylamino]-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile.

Molecular Properties

Compound Name4-[(3-methylphenyl)methylamino]-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile
PubChem CID134148335
Molecular FormulaC16H19N7
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Name4-[(3-methylphenyl)methylamino]-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile
SMILESCc1cccc(CNc2nc(C#N)nc(N3CCNCC3)n2)c1
InChIInChI=1S/C16H19N7/c1-12-3-2-4-13(9-12)11-19-15-20-14(10-17)21-16(22-15)23-7-5-18-6-8-23/h2-4,9,18H,5-8,11H2,1H3,(H,19,20,21,22)
InChIKeyNJKWZQGOBIFPBG-UHFFFAOYSA-N
XLogP1.07
TPSA89.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylphenyl)methylamino]-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile?
The IUPAC name of 4-[(3-methylphenyl)methylamino]-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile (CID 134148335) is 4-[(3-methylphenyl)methylamino]-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile.
What is the SMILES notation for 4-[(3-methylphenyl)methylamino]-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile?
The canonical SMILES for 4-[(3-methylphenyl)methylamino]-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile is Cc1cccc(CNc2nc(C#N)nc(N3CCNCC3)n2)c1.
What is the InChIKey of 4-[(3-methylphenyl)methylamino]-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile?
The InChIKey is NJKWZQGOBIFPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7/c1-12-3-2-4-13(9-12)11-19-15-20-14(10-17)21-16(22-15)23-7-5-18-6-8-23/h2-4,9,18H,5-8,11H2,1H3,(H,19,20,21,22).
What are the key properties of 4-[(3-methylphenyl)methylamino]-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile?
4-[(3-methylphenyl)methylamino]-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile has a molecular weight of 309.38 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylphenyl)methylamino]-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile is sourced from PubChem (CID 134148335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).