1-[[4-imidazol-1-yl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cycloheptane-1-carbonitrile

C15H20N8 — CID 110172730

IUPAC1-[[4-imidazol-1-yl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cycloheptane-1-carbonitrile
SMILESCNc1nc(NC2(C#N)CCCCCC2)nc(-n2ccnc2)n1
InChIInChI=1S/C15H20N8/c1-17-12-19-13(21-14(20-12)23-9-8-18-11-23)22-15(10-16)6-4-2-3-5-7-15/h8-9,11H,2-7H2,1H3,(H2,17,19,20,21,22)
InChIKeyOROMQQAAGOZVHY-UHFFFAOYSA-N
MW312.38 g/mol
LogP2.13
Rot. Bonds4

About 1-[[4-imidazol-1-yl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cycloheptane-1-carbonitrile

1-[[4-imidazol-1-yl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cycloheptane-1-carbonitrile (PubChem CID 110172730) has the molecular formula C15H20N8 and a molecular weight of 312.38 g/mol. Its IUPAC name is 1-[[4-imidazol-1-yl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-[[4-imidazol-1-yl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cycloheptane-1-carbonitrile
PubChem CID110172730
Molecular FormulaC15H20N8
Molecular Weight312.38 g/mol
Exact Mass312.18
IUPAC Name1-[[4-imidazol-1-yl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cycloheptane-1-carbonitrile
SMILESCNc1nc(NC2(C#N)CCCCCC2)nc(-n2ccnc2)n1
InChIInChI=1S/C15H20N8/c1-17-12-19-13(21-14(20-12)23-9-8-18-11-23)22-15(10-16)6-4-2-3-5-7-15/h8-9,11H,2-7H2,1H3,(H2,17,19,20,21,22)
InChIKeyOROMQQAAGOZVHY-UHFFFAOYSA-N
XLogP2.13
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-imidazol-1-yl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cycloheptane-1-carbonitrile?
The IUPAC name of 1-[[4-imidazol-1-yl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cycloheptane-1-carbonitrile (CID 110172730) is 1-[[4-imidazol-1-yl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-[[4-imidazol-1-yl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cycloheptane-1-carbonitrile?
The canonical SMILES for 1-[[4-imidazol-1-yl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cycloheptane-1-carbonitrile is CNc1nc(NC2(C#N)CCCCCC2)nc(-n2ccnc2)n1.
What is the InChIKey of 1-[[4-imidazol-1-yl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cycloheptane-1-carbonitrile?
The InChIKey is OROMQQAAGOZVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N8/c1-17-12-19-13(21-14(20-12)23-9-8-18-11-23)22-15(10-16)6-4-2-3-5-7-15/h8-9,11H,2-7H2,1H3,(H2,17,19,20,21,22).
What are the key properties of 1-[[4-imidazol-1-yl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cycloheptane-1-carbonitrile?
1-[[4-imidazol-1-yl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cycloheptane-1-carbonitrile has a molecular weight of 312.38 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-imidazol-1-yl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cycloheptane-1-carbonitrile is sourced from PubChem (CID 110172730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).