(1S)-N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide

C24H26Cl2N6O — CID 143790570

About (1S)-N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide

(1S)-N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 143790570) has the molecular formula C24H26Cl2N6O and a molecular weight of 485.42 g/mol. Its IUPAC name is (1S)-N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: (1S)-N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
• PubChem CID: 143790570
• Molecular Formula: C24H26Cl2N6O
• Molecular Weight: 485.42 g/mol
• Exact Mass: 484.15
• IUPAC Name: (1S)-N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
• SMILES: CNc1nc(NC2CCC[C@H](C(=O)NCc3ccc(Cl)cc3Cl)C2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C24H26Cl2N6O/c1-27-23-30-21(15-6-3-2-4-7-15)31-24(32-23)29-19-9-5-8-16(12-19)22(33)28-14-17-10-11-18(25)13-20(17)26/h2-4,6-7,10-11,13,16,19H,5,8-9,12,14H2,1H3,(H,28,33)(H2,27,29,30,31,32)/t16-,19?/m0/s1
• InChIKey: WRXSFIAFFDHMNO-UCFFOFKASA-N
• XLogP: 5.17
• TPSA: 91.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.42
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?

The IUPAC name of (1S)-N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide (CID 143790570) is (1S)-N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide.

What is the SMILES notation for (1S)-N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?

The canonical SMILES for (1S)-N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide is CNc1nc(NC2CCC[C@H](C(=O)NCc3ccc(Cl)cc3Cl)C2)nc(-c2ccccc2)n1.

What is the InChIKey of (1S)-N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?

The InChIKey is WRXSFIAFFDHMNO-UCFFOFKASA-N. The full InChI is InChI=1S/C24H26Cl2N6O/c1-27-23-30-21(15-6-3-2-4-7-15)31-24(32-23)29-19-9-5-8-16(12-19)22(33)28-14-17-10-11-18(25)13-20(17)26/h2-4,6-7,10-11,13,16,19H,5,8-9,12,14H2,1H3,(H,28,33)(H2,27,29,30,31,32)/t16-,19?/m0/s1.

What are the key properties of (1S)-N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?

(1S)-N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 485.42 g/mol, XLogP of 5.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 143790570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).