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

C34H61Cl3N18O — CID 159712859

IUPAC6-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
SMILESC#CCNc1nc(Cl)nc(NCCC)n1.C#CCNc1nc(NC)nc(NCCC)n1.C#CCNc1nc(NC)nc(NCCC)n1.CCOCC.CN.Cl.Cl
InChIInChI=1S/2C10H16N6.C9H12ClN5.C4H10O.CH5N.2ClH/c2*1-4-6-12-9-14-8(11-3)15-10(16-9)13-7-5-2;1-3-5-11-8-13-7(10)14-9(15-8)12-6-4-2;1-3-5-4-2;1-2;;/h2*1H,5-7H2,2-3H3,(H3,11,12,13,14,15,16);1H,4-6H2,2H3,(H2,11,12,13,14,15);3-4H2,1-2H3;2H2,1H3;2*1H
InChIKeyCMIOMDBGAMMVFQ-UHFFFAOYSA-N
MW844.35 g/mol
LogP4.41
Rot. Bonds19

About 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

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 (PubChem CID 159712859) has the molecular formula C34H61Cl3N18O and a molecular weight of 844.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID159712859
Molecular FormulaC34H61Cl3N18O
Molecular Weight844.35 g/mol
Exact Mass842.43
IUPAC Name6-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
SMILESC#CCNc1nc(Cl)nc(NCCC)n1.C#CCNc1nc(NC)nc(NCCC)n1.C#CCNc1nc(NC)nc(NCCC)n1.CCOCC.CN.Cl.Cl
InChIInChI=1S/2C10H16N6.C9H12ClN5.C4H10O.CH5N.2ClH/c2*1-4-6-12-9-14-8(11-3)15-10(16-9)13-7-5-2;1-3-5-11-8-13-7(10)14-9(15-8)12-6-4-2;1-3-5-4-2;1-2;;/h2*1H,5-7H2,2-3H3,(H3,11,12,13,14,15,16);1H,4-6H2,2H3,(H2,11,12,13,14,15);3-4H2,1-2H3;2H2,1H3;2*1H
InChIKeyCMIOMDBGAMMVFQ-UHFFFAOYSA-N
XLogP4.41
TPSA247.50 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.35
LogP ≤ 54.41
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

6-chloro-2-N-(2-ethoxyethyl)-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80792148
4-N-(2-aminoethyl)-6-N-methyl-2-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine
CID 135043247
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-methoxy-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine
CID 118432263
6-chloro-4-N-methyl-2-N-octyl-1,3,5-triazine-2,4-diamine
CID 113336801
2-[[4-(methylamino)-6-(propylamino)-1,3,5-triazin-2-yl]amino]acetonitrile
CID 123592748
6-chloro-2-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine
CID 118444193
2-N,2-N-dimethyl-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine
CID 90159200
4-chloro-6-ethoxy-N-propyl-1,3,5-triazin-2-amine
CID 62858534
6-chloro-2-N-(3-methoxypropyl)-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80772028
6-chloro-4-N-propyl-2-N-prop-2-ynylpyrimidine-2,4-diamine
CID 90175589
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CCNc1nc(Cl)nc(NCCC)n1.C#CCNc1nc(NC)nc(NCCC)n1.C#CCNc1nc(NC)nc(NCCC)n1.CCOCC.CN.Cl.Cl.
What is the InChIKey of 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?
The InChIKey is CMIOMDBGAMMVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H16N6.C9H12ClN5.C4H10O.CH5N.2ClH/c2*1-4-6-12-9-14-8(11-3)15-10(16-9)13-7-5-2;1-3-5-11-8-13-7(10)14-9(15-8)12-6-4-2;1-3-5-4-2;1-2;;/h2*1H,5-7H2,2-3H3,(H3,11,12,13,14,15,16);1H,4-6H2,2H3,(H2,11,12,13,14,15);3-4H2,1-2H3;2H2,1H3;2*1H.
What are the key properties of 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?
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 has a molecular weight of 844.35 g/mol, XLogP of 4.41, 19 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159712859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).