4-N-(4-chlorophenyl)-6-methyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine;2-[2-(furan-3-yl)ethylimino]-7-methyl-1,3,6,7-tetrahydro-1,3,5-triazepin-4-amine

C22H31ClN10O — CID 159023474

About 4-N-(4-chlorophenyl)-6-methyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine;2-[2-(furan-3-yl)ethylimino]-7-methyl-1,3,6,7-tetrahydro-1,3,5-triazepin-4-amine

4-N-(4-chlorophenyl)-6-methyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine;2-[2-(furan-3-yl)ethylimino]-7-methyl-1,3,6,7-tetrahydro-1,3,5-triazepin-4-amine (PubChem CID 159023474) has the molecular formula C22H31ClN10O and a molecular weight of 487.01 g/mol. Its IUPAC name is 4-N-(4-chlorophenyl)-6-methyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine;2-[2-(furan-3-yl)ethylimino]-7-methyl-1,3,6,7-tetrahydro-1,3,5-triazepin-4-amine.

Molecular Properties

• Compound Name: 4-N-(4-chlorophenyl)-6-methyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine;2-[2-(furan-3-yl)ethylimino]-7-methyl-1,3,6,7-tetrahydro-1,3,5-triazepin-4-amine
• PubChem CID: 159023474
• Molecular Formula: C22H31ClN10O
• Molecular Weight: 487.01 g/mol
• Exact Mass: 486.24
• IUPAC Name: 4-N-(4-chlorophenyl)-6-methyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine;2-[2-(furan-3-yl)ethylimino]-7-methyl-1,3,6,7-tetrahydro-1,3,5-triazepin-4-amine
• SMILES: CC1CN=C(N)N/C(=N/CCc2ccoc2)N1.CC1CN=C(N)NC(Nc2ccc(Cl)cc2)=N1
• InChI: InChI=1S/C11H14ClN5.C11H17N5O/c1-7-6-14-10(13)17-11(15-7)16-9-4-2-8(12)3-5-9;1-8-6-14-10(12)16-11(15-8)13-4-2-9-3-5-17-7-9/h2-5,7H,6H2,1H3,(H4,13,14,15,16,17);3,5,7-8H,2,4,6H2,1H3,(H4,12,13,14,15,16)
• InChIKey: JTZNAICNFFGFAP-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 162.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.01
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chlorophenyl)-6-methyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine;2-[2-(furan-3-yl)ethylimino]-7-methyl-1,3,6,7-tetrahydro-1,3,5-triazepin-4-amine?

The IUPAC name of 4-N-(4-chlorophenyl)-6-methyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine;2-[2-(furan-3-yl)ethylimino]-7-methyl-1,3,6,7-tetrahydro-1,3,5-triazepin-4-amine (CID 159023474) is 4-N-(4-chlorophenyl)-6-methyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine;2-[2-(furan-3-yl)ethylimino]-7-methyl-1,3,6,7-tetrahydro-1,3,5-triazepin-4-amine.

What is the SMILES notation for 4-N-(4-chlorophenyl)-6-methyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine;2-[2-(furan-3-yl)ethylimino]-7-methyl-1,3,6,7-tetrahydro-1,3,5-triazepin-4-amine?

The canonical SMILES for 4-N-(4-chlorophenyl)-6-methyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine;2-[2-(furan-3-yl)ethylimino]-7-methyl-1,3,6,7-tetrahydro-1,3,5-triazepin-4-amine is CC1CN=C(N)N/C(=N/CCc2ccoc2)N1.CC1CN=C(N)NC(Nc2ccc(Cl)cc2)=N1.

What is the InChIKey of 4-N-(4-chlorophenyl)-6-methyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine;2-[2-(furan-3-yl)ethylimino]-7-methyl-1,3,6,7-tetrahydro-1,3,5-triazepin-4-amine?

The InChIKey is JTZNAICNFFGFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN5.C11H17N5O/c1-7-6-14-10(13)17-11(15-7)16-9-4-2-8(12)3-5-9;1-8-6-14-10(12)16-11(15-8)13-4-2-9-3-5-17-7-9/h2-5,7H,6H2,1H3,(H4,13,14,15,16,17);3,5,7-8H,2,4,6H2,1H3,(H4,12,13,14,15,16).

What are the key properties of 4-N-(4-chlorophenyl)-6-methyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine;2-[2-(furan-3-yl)ethylimino]-7-methyl-1,3,6,7-tetrahydro-1,3,5-triazepin-4-amine?

4-N-(4-chlorophenyl)-6-methyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine;2-[2-(furan-3-yl)ethylimino]-7-methyl-1,3,6,7-tetrahydro-1,3,5-triazepin-4-amine has a molecular weight of 487.01 g/mol, XLogP of 1.49, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(4-chlorophenyl)-6-methyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine;2-[2-(furan-3-yl)ethylimino]-7-methyl-1,3,6,7-tetrahydro-1,3,5-triazepin-4-amine is sourced from PubChem (CID 159023474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).