4-N-benzyl-2-N-cyclohexyl-1,3,5-triazine-2,4,6-triamine;(Z)-but-2-enedioic acid

C20H26N6O4 — CID 146037514

IUPAC4-N-benzyl-2-N-cyclohexyl-1,3,5-triazine-2,4,6-triamine;(Z)-but-2-enedioic acid
SMILESNc1nc(NCc2ccccc2)nc(NC2CCCCC2)n1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H22N6.C4H4O4/c17-14-20-15(18-11-12-7-3-1-4-8-12)22-16(21-14)19-13-9-5-2-6-10-13;5-3(6)1-2-4(7)8/h1,3-4,7-8,13H,2,5-6,9-11H2,(H4,17,18,19,20,21,22);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyXQNIFIPZDFWGHV-BTJKTKAUSA-N
MW414.47 g/mol
LogP2.52
Rot. Bonds7

About 4-N-benzyl-2-N-cyclohexyl-1,3,5-triazine-2,4,6-triamine;(Z)-but-2-enedioic acid

4-N-benzyl-2-N-cyclohexyl-1,3,5-triazine-2,4,6-triamine;(Z)-but-2-enedioic acid (PubChem CID 146037514) has the molecular formula C20H26N6O4 and a molecular weight of 414.47 g/mol. Its IUPAC name is 4-N-benzyl-2-N-cyclohexyl-1,3,5-triazine-2,4,6-triamine;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name4-N-benzyl-2-N-cyclohexyl-1,3,5-triazine-2,4,6-triamine;(Z)-but-2-enedioic acid
PubChem CID146037514
Molecular FormulaC20H26N6O4
Molecular Weight414.47 g/mol
Exact Mass414.20
IUPAC Name4-N-benzyl-2-N-cyclohexyl-1,3,5-triazine-2,4,6-triamine;(Z)-but-2-enedioic acid
SMILESNc1nc(NCc2ccccc2)nc(NC2CCCCC2)n1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H22N6.C4H4O4/c17-14-20-15(18-11-12-7-3-1-4-8-12)22-16(21-14)19-13-9-5-2-6-10-13;5-3(6)1-2-4(7)8/h1,3-4,7-8,13H,2,5-6,9-11H2,(H4,17,18,19,20,21,22);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyXQNIFIPZDFWGHV-BTJKTKAUSA-N
XLogP2.52
TPSA163.35 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-N-benzyl-2-N-cyclohexyl-1,3,5-triazine-2,4,6-triamine;(Z)-but-2-enedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-N-cyclohexyl-1,3,5-triazine-2,4,6-triamine;(Z)-but-2-enedioic acid?
The IUPAC name of 4-N-benzyl-2-N-cyclohexyl-1,3,5-triazine-2,4,6-triamine;(Z)-but-2-enedioic acid (CID 146037514) is 4-N-benzyl-2-N-cyclohexyl-1,3,5-triazine-2,4,6-triamine;(Z)-but-2-enedioic acid.
What is the SMILES notation for 4-N-benzyl-2-N-cyclohexyl-1,3,5-triazine-2,4,6-triamine;(Z)-but-2-enedioic acid?
The canonical SMILES for 4-N-benzyl-2-N-cyclohexyl-1,3,5-triazine-2,4,6-triamine;(Z)-but-2-enedioic acid is Nc1nc(NCc2ccccc2)nc(NC2CCCCC2)n1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 4-N-benzyl-2-N-cyclohexyl-1,3,5-triazine-2,4,6-triamine;(Z)-but-2-enedioic acid?
The InChIKey is XQNIFIPZDFWGHV-BTJKTKAUSA-N. The full InChI is InChI=1S/C16H22N6.C4H4O4/c17-14-20-15(18-11-12-7-3-1-4-8-12)22-16(21-14)19-13-9-5-2-6-10-13;5-3(6)1-2-4(7)8/h1,3-4,7-8,13H,2,5-6,9-11H2,(H4,17,18,19,20,21,22);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 4-N-benzyl-2-N-cyclohexyl-1,3,5-triazine-2,4,6-triamine;(Z)-but-2-enedioic acid?
4-N-benzyl-2-N-cyclohexyl-1,3,5-triazine-2,4,6-triamine;(Z)-but-2-enedioic acid has a molecular weight of 414.47 g/mol, XLogP of 2.52, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-N-cyclohexyl-1,3,5-triazine-2,4,6-triamine;(Z)-but-2-enedioic acid is sourced from PubChem (CID 146037514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).