6-chloro-4-N-[[3-[[[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine

C22H30Cl2N10 — CID 11540669

About 6-chloro-4-N-[[3-[[[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine

6-chloro-4-N-[[3-[[[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine (PubChem CID 11540669) has the molecular formula C22H30Cl2N10 and a molecular weight of 505.46 g/mol. Its IUPAC name is 6-chloro-4-N-[[3-[[[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 6-chloro-4-N-[[3-[[[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine
• PubChem CID: 11540669
• Molecular Formula: C22H30Cl2N10
• Molecular Weight: 505.46 g/mol
• Exact Mass: 504.20
• IUPAC Name: 6-chloro-4-N-[[3-[[[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine
• SMILES: CCN(CC)c1nc(Cl)nc(NCc2cccc(CNc3nc(Cl)nc(N(CC)CC)n3)c2)n1
• InChI: InChI=1S/C22H30Cl2N10/c1-5-33(6-2)21-29-17(23)27-19(31-21)25-13-15-10-9-11-16(12-15)14-26-20-28-18(24)30-22(32-20)34(7-3)8-4/h9-12H,5-8,13-14H2,1-4H3,(H,25,27,29,31)(H,26,28,30,32)
• InChIKey: QEZSAOBDOVQSRP-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 107.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.46
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[[3-[[[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine?

The IUPAC name of 6-chloro-4-N-[[3-[[[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine (CID 11540669) is 6-chloro-4-N-[[3-[[[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 6-chloro-4-N-[[3-[[[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 6-chloro-4-N-[[3-[[[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine is CCN(CC)c1nc(Cl)nc(NCc2cccc(CNc3nc(Cl)nc(N(CC)CC)n3)c2)n1.

What is the InChIKey of 6-chloro-4-N-[[3-[[[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine?

The InChIKey is QEZSAOBDOVQSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30Cl2N10/c1-5-33(6-2)21-29-17(23)27-19(31-21)25-13-15-10-9-11-16(12-15)14-26-20-28-18(24)30-22(32-20)34(7-3)8-4/h9-12H,5-8,13-14H2,1-4H3,(H,25,27,29,31)(H,26,28,30,32).

What are the key properties of 6-chloro-4-N-[[3-[[[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine?

6-chloro-4-N-[[3-[[[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 505.46 g/mol, XLogP of 4.28, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-N-[[3-[[[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 11540669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).