(E)-but-2-enedioic acid;2-N-methoxy-2-N-methyl-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine

C15H22N6O5 — CID 74767750

IUPAC(E)-but-2-enedioic acid;2-N-methoxy-2-N-methyl-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine
SMILESC#CCNc1nc(NCCC)nc(N(C)OC)n1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C11H18N6O.C4H4O4/c1-5-7-12-9-14-10(13-8-6-2)16-11(15-9)17(3)18-4;5-3(6)1-2-4(7)8/h1H,6-8H2,2-4H3,(H2,12,13,14,15,16);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyUCCGXINCLUDROZ-WLHGVMLRSA-N
MW366.38 g/mol
LogP0.45
Rot. Bonds9

About (E)-but-2-enedioic acid;2-N-methoxy-2-N-methyl-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine

(E)-but-2-enedioic acid;2-N-methoxy-2-N-methyl-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 74767750) has the molecular formula C15H22N6O5 and a molecular weight of 366.38 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-N-methoxy-2-N-methyl-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-N-methoxy-2-N-methyl-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine
PubChem CID74767750
Molecular FormulaC15H22N6O5
Molecular Weight366.38 g/mol
Exact Mass366.17
IUPAC Name(E)-but-2-enedioic acid;2-N-methoxy-2-N-methyl-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine
SMILESC#CCNc1nc(NCCC)nc(N(C)OC)n1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C11H18N6O.C4H4O4/c1-5-7-12-9-14-10(13-8-6-2)16-11(15-9)17(3)18-4;5-3(6)1-2-4(7)8/h1H,6-8H2,2-4H3,(H2,12,13,14,15,16);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyUCCGXINCLUDROZ-WLHGVMLRSA-N
XLogP0.45
TPSA149.80 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E)-but-2-enedioic acid;2-N-methoxy-2-N-methyl-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine with MolForge

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Launch Full Analysis

Related Compounds

2-N-methyl-6-N-propyl-2-N-prop-2-ynoxy-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine
CID 90175611
2-N-methoxy-2-N,6-N-dimethyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine
CID 90175598
2-N,2-N-dimethyl-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine
CID 90159200
2-N-methoxy-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine
CID 118432263
4-N-cyclohexyl-2-N-methoxy-2-N-methyl-6-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine;hydrochloride
CID 118432233
4-N-methoxy-4-N-methyl-2-N-propyl-6-N-prop-2-ynylpyrimidine-2,4,6-triamine;hydrochloride
CID 118432305
6-chloro-2-N,4-N-bis(prop-2-ynyl)-1,3,5-triazine-2,4-diamine;ethoxyethane;N-methoxymethanamine;bis(2-N-methoxy-2-N-methyl-4-N,6-N-bis(prop-2-ynyl)-1,3,5-triazine-2,4,6-triamine);prop-2-yn-1-amine;2,4,6-trichloro-1,3,5-triazine;tetrahydrochloride
CID 159191167
2-N-(cyclopropylmethoxy)-2-N-methyl-4-N,6-N-dipropyl-1,3,5-triazine-2,4,6-triamine;sulfuric acid
CID 86665988
2-[[4-(dimethylamino)-6-(propylamino)-1,3,5-triazin-2-yl]amino]ethanol
CID 80765149
2-[[4-methoxy-6-(propylamino)-1,3,5-triazin-2-yl]amino]-N,N-dimethylacetamide
CID 80784036
6-chloro-4-N-propyl-2-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine;ethoxyethane;methanamine;bis(6-N-methyl-4-N-propyl-2-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine);dihydrochloride
CID 159712859
2-[[4-(dimethylamino)-6-(propylamino)-1,3,5-triazin-2-yl]amino]propanamide
CID 80787461

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-N-methoxy-2-N-methyl-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of (E)-but-2-enedioic acid;2-N-methoxy-2-N-methyl-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine (CID 74767750) is (E)-but-2-enedioic acid;2-N-methoxy-2-N-methyl-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for (E)-but-2-enedioic acid;2-N-methoxy-2-N-methyl-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for (E)-but-2-enedioic acid;2-N-methoxy-2-N-methyl-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine is C#CCNc1nc(NCCC)nc(N(C)OC)n1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-N-methoxy-2-N-methyl-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is UCCGXINCLUDROZ-WLHGVMLRSA-N. The full InChI is InChI=1S/C11H18N6O.C4H4O4/c1-5-7-12-9-14-10(13-8-6-2)16-11(15-9)17(3)18-4;5-3(6)1-2-4(7)8/h1H,6-8H2,2-4H3,(H2,12,13,14,15,16);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-N-methoxy-2-N-methyl-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine?
(E)-but-2-enedioic acid;2-N-methoxy-2-N-methyl-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 366.38 g/mol, XLogP of 0.45, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-N-methoxy-2-N-methyl-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 74767750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).