2-N,4-N-bis[(4-chlorophenyl)methyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine

C22H27Cl2N7 — CID 56646930

IUPAC2-N,4-N-bis[(4-chlorophenyl)methyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine
SMILESCN(C)CCCNc1nc(NCc2ccc(Cl)cc2)nc(NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C22H27Cl2N7/c1-31(2)13-3-12-25-20-28-21(26-14-16-4-8-18(23)9-5-16)30-22(29-20)27-15-17-6-10-19(24)11-7-17/h4-11H,3,12-15H2,1-2H3,(H3,25,26,27,28,29,30)
InChIKeyMFXWBJNCLPUUHV-UHFFFAOYSA-N
MW460.41 g/mol
LogP4.77
Rot. Bonds11

About 2-N,4-N-bis[(4-chlorophenyl)methyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine

2-N,4-N-bis[(4-chlorophenyl)methyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 56646930) has the molecular formula C22H27Cl2N7 and a molecular weight of 460.41 g/mol. Its IUPAC name is 2-N,4-N-bis[(4-chlorophenyl)methyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,4-N-bis[(4-chlorophenyl)methyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID56646930
Molecular FormulaC22H27Cl2N7
Molecular Weight460.41 g/mol
Exact Mass459.17
IUPAC Name2-N,4-N-bis[(4-chlorophenyl)methyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine
SMILESCN(C)CCCNc1nc(NCc2ccc(Cl)cc2)nc(NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C22H27Cl2N7/c1-31(2)13-3-12-25-20-28-21(26-14-16-4-8-18(23)9-5-16)30-22(29-20)27-15-17-6-10-19(24)11-7-17/h4-11H,3,12-15H2,1-2H3,(H3,25,26,27,28,29,30)
InChIKeyMFXWBJNCLPUUHV-UHFFFAOYSA-N
XLogP4.77
TPSA78.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 56646931
6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis(2-phenylethyl)-1,3,5-triazine-2,4,6-triamine
CID 56647766
N-(5-chloropyrimidin-2-yl)-N',N'-dimethylpropane-1,3-diamine
CID 79555337
N'-[(4-chlorophenyl)methyl]-N-[3-(dimethylamino)propyl]oxamide
CID 44995823
4-N-[(4-chlorophenyl)methyl]-6-N-[2-(dimethylamino)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112870195
4-N-[3-(dimethylamino)propyl]-2-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112887588
N-[(4-chlorophenyl)methyl]-4,6-dimethylpyrimidin-2-amine chloride
CID 53351957
2-N-(4-aminophenyl)-4-N,6-N-bis[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine
CID 58722838
5-N-[3-(dimethylamino)propyl]-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112945429
3-[(4-chlorophenyl)methylamino]-N-[3-(dimethylamino)propyl]propanamide
CID 109016879
2-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine
CID 112883014
4-N-[3-(dimethylamino)propyl]-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112887601

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis[(4-chlorophenyl)methyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,4-N-bis[(4-chlorophenyl)methyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine (CID 56646930) is 2-N,4-N-bis[(4-chlorophenyl)methyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,4-N-bis[(4-chlorophenyl)methyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,4-N-bis[(4-chlorophenyl)methyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine is CN(C)CCCNc1nc(NCc2ccc(Cl)cc2)nc(NCc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-N,4-N-bis[(4-chlorophenyl)methyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is MFXWBJNCLPUUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N7/c1-31(2)13-3-12-25-20-28-21(26-14-16-4-8-18(23)9-5-16)30-22(29-20)27-15-17-6-10-19(24)11-7-17/h4-11H,3,12-15H2,1-2H3,(H3,25,26,27,28,29,30).
What are the key properties of 2-N,4-N-bis[(4-chlorophenyl)methyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine?
2-N,4-N-bis[(4-chlorophenyl)methyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 460.41 g/mol, XLogP of 4.77, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis[(4-chlorophenyl)methyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 56646930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).