4-N,6-N-bis[(E)-pyridin-2-ylmethylideneamino]pyrimidine-2,4,6-triamine

C16H15N9 — CID 118918788

IUPAC4-N,6-N-bis[(E)-pyridin-2-ylmethylideneamino]pyrimidine-2,4,6-triamine
SMILESNc1nc(N/N=C/c2ccccn2)cc(N/N=C/c2ccccn2)n1
InChIInChI=1S/C16H15N9/c17-16-22-14(24-20-10-12-5-1-3-7-18-12)9-15(23-16)25-21-11-13-6-2-4-8-19-13/h1-11H,(H4,17,22,23,24,25)/b20-10+,21-11+
InChIKeyCTBZEHZMTNSMHC-CLVAPQHMSA-N
MW333.36 g/mol
LogP1.74
Rot. Bonds6

About 4-N,6-N-bis[(E)-pyridin-2-ylmethylideneamino]pyrimidine-2,4,6-triamine

4-N,6-N-bis[(E)-pyridin-2-ylmethylideneamino]pyrimidine-2,4,6-triamine (PubChem CID 118918788) has the molecular formula C16H15N9 and a molecular weight of 333.36 g/mol. Its IUPAC name is 4-N,6-N-bis[(E)-pyridin-2-ylmethylideneamino]pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N,6-N-bis[(E)-pyridin-2-ylmethylideneamino]pyrimidine-2,4,6-triamine
PubChem CID118918788
Molecular FormulaC16H15N9
Molecular Weight333.36 g/mol
Exact Mass333.15
IUPAC Name4-N,6-N-bis[(E)-pyridin-2-ylmethylideneamino]pyrimidine-2,4,6-triamine
SMILESNc1nc(N/N=C/c2ccccn2)cc(N/N=C/c2ccccn2)n1
InChIInChI=1S/C16H15N9/c17-16-22-14(24-20-10-12-5-1-3-7-18-12)9-15(23-16)25-21-11-13-6-2-4-8-19-13/h1-11H,(H4,17,22,23,24,25)/b20-10+,21-11+
InChIKeyCTBZEHZMTNSMHC-CLVAPQHMSA-N
XLogP1.74
TPSA126.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-bis[(E)-pyridin-2-ylmethylideneamino]pyrimidine-2,4,6-triamine?
The IUPAC name of 4-N,6-N-bis[(E)-pyridin-2-ylmethylideneamino]pyrimidine-2,4,6-triamine (CID 118918788) is 4-N,6-N-bis[(E)-pyridin-2-ylmethylideneamino]pyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N,6-N-bis[(E)-pyridin-2-ylmethylideneamino]pyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N,6-N-bis[(E)-pyridin-2-ylmethylideneamino]pyrimidine-2,4,6-triamine is Nc1nc(N/N=C/c2ccccn2)cc(N/N=C/c2ccccn2)n1.
What is the InChIKey of 4-N,6-N-bis[(E)-pyridin-2-ylmethylideneamino]pyrimidine-2,4,6-triamine?
The InChIKey is CTBZEHZMTNSMHC-CLVAPQHMSA-N. The full InChI is InChI=1S/C16H15N9/c17-16-22-14(24-20-10-12-5-1-3-7-18-12)9-15(23-16)25-21-11-13-6-2-4-8-19-13/h1-11H,(H4,17,22,23,24,25)/b20-10+,21-11+.
What are the key properties of 4-N,6-N-bis[(E)-pyridin-2-ylmethylideneamino]pyrimidine-2,4,6-triamine?
4-N,6-N-bis[(E)-pyridin-2-ylmethylideneamino]pyrimidine-2,4,6-triamine has a molecular weight of 333.36 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-bis[(E)-pyridin-2-ylmethylideneamino]pyrimidine-2,4,6-triamine is sourced from PubChem (CID 118918788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).