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

C20H26N6O4 — CID 24839989

IUPAC2-N-benzyl-2-N-cyclohexyl-1,3,5-triazine-2,4,6-triamine;(Z)-but-2-enedioic acid
SMILESNc1nc(N)nc(N(Cc2ccccc2)C2CCCCC2)n1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H22N6.C4H4O4/c17-14-19-15(18)21-16(20-14)22(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12;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);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyLBCFDVUPMJKWSZ-BTJKTKAUSA-N
MW414.47 g/mol
LogP2.09
Rot. Bonds6

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

2-N-benzyl-2-N-cyclohexyl-1,3,5-triazine-2,4,6-triamine;(Z)-but-2-enedioic acid (PubChem CID 24839989) has the molecular formula C20H26N6O4 and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-N-benzyl-2-N-cyclohexyl-1,3,5-triazine-2,4,6-triamine;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name2-N-benzyl-2-N-cyclohexyl-1,3,5-triazine-2,4,6-triamine;(Z)-but-2-enedioic acid
PubChem CID24839989
Molecular FormulaC20H26N6O4
Molecular Weight414.47 g/mol
Exact Mass414.20
IUPAC Name2-N-benzyl-2-N-cyclohexyl-1,3,5-triazine-2,4,6-triamine;(Z)-but-2-enedioic acid
SMILESNc1nc(N)nc(N(Cc2ccccc2)C2CCCCC2)n1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H22N6.C4H4O4/c17-14-19-15(18)21-16(20-14)22(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12;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);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyLBCFDVUPMJKWSZ-BTJKTKAUSA-N
XLogP2.09
TPSA168.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-2-N-cyclohexyl-1,3,5-triazine-2,4,6-triamine;(Z)-but-2-enedioic acid?
The IUPAC name of 2-N-benzyl-2-N-cyclohexyl-1,3,5-triazine-2,4,6-triamine;(Z)-but-2-enedioic acid (CID 24839989) is 2-N-benzyl-2-N-cyclohexyl-1,3,5-triazine-2,4,6-triamine;(Z)-but-2-enedioic acid.
What is the SMILES notation for 2-N-benzyl-2-N-cyclohexyl-1,3,5-triazine-2,4,6-triamine;(Z)-but-2-enedioic acid?
The canonical SMILES for 2-N-benzyl-2-N-cyclohexyl-1,3,5-triazine-2,4,6-triamine;(Z)-but-2-enedioic acid is Nc1nc(N)nc(N(Cc2ccccc2)C2CCCCC2)n1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 2-N-benzyl-2-N-cyclohexyl-1,3,5-triazine-2,4,6-triamine;(Z)-but-2-enedioic acid?
The InChIKey is LBCFDVUPMJKWSZ-BTJKTKAUSA-N. The full InChI is InChI=1S/C16H22N6.C4H4O4/c17-14-19-15(18)21-16(20-14)22(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12;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);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 2-N-benzyl-2-N-cyclohexyl-1,3,5-triazine-2,4,6-triamine;(Z)-but-2-enedioic acid?
2-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 2.09, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-2-N-cyclohexyl-1,3,5-triazine-2,4,6-triamine;(Z)-but-2-enedioic acid is sourced from PubChem (CID 24839989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).