4-chloro-5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;6-[2-[[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane

C43H43ClF6N12 — CID 160790313

About 4-chloro-5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;6-[2-[[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane

4-chloro-5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;6-[2-[[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane (PubChem CID 160790313) has the molecular formula C43H43ClF6N12 and a molecular weight of 877.34 g/mol. Its IUPAC name is 4-chloro-5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;6-[2-[[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane.

Molecular Properties

• Compound Name: 4-chloro-5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;6-[2-[[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane
• PubChem CID: 160790313
• Molecular Formula: C43H43ClF6N12
• Molecular Weight: 877.34 g/mol
• Exact Mass: 876.33
• IUPAC Name: 4-chloro-5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;6-[2-[[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane
• SMILES: C.Cc1nc(-c2ccccc2C(F)(F)F)nc(Cl)c1C.Cc1nc(-c2ccccc2C(F)(F)F)nc(NCCNc2ccc(C#N)cn2)c1C.[C-]#[N+]c1ccc(NCCN)nc1
• InChI: InChI=1S/C21H19F3N6.C13H10ClF3N2.C8H10N4.CH4/c1-13-14(2)29-20(16-5-3-4-6-17(16)21(22,23)24)30-19(13)27-10-9-26-18-8-7-15(11-25)12-28-18;1-7-8(2)18-12(19-11(7)14)9-5-3-4-6-10(9)13(15,16)17;1-10-7-2-3-8(12-6-7)11-5-4-9;/h3-8,12H,9-10H2,1-2H3,(H,26,28)(H,27,29,30);3-6H,1-2H3;2-3,6H,4-5,9H2,(H,11,12);1H4
• InChIKey: SBTAVGPJFIBOFG-UHFFFAOYSA-N
• XLogP: 10.64
• TPSA: 167.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.34
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;6-[2-[[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane?

The IUPAC name of 4-chloro-5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;6-[2-[[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane (CID 160790313) is 4-chloro-5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;6-[2-[[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane.

What is the SMILES notation for 4-chloro-5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;6-[2-[[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane?

The canonical SMILES for 4-chloro-5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;6-[2-[[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane is C.Cc1nc(-c2ccccc2C(F)(F)F)nc(Cl)c1C.Cc1nc(-c2ccccc2C(F)(F)F)nc(NCCNc2ccc(C#N)cn2)c1C.[C-]#[N+]c1ccc(NCCN)nc1.

What is the InChIKey of 4-chloro-5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;6-[2-[[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane?

The InChIKey is SBTAVGPJFIBOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6.C13H10ClF3N2.C8H10N4.CH4/c1-13-14(2)29-20(16-5-3-4-6-17(16)21(22,23)24)30-19(13)27-10-9-26-18-8-7-15(11-25)12-28-18;1-7-8(2)18-12(19-11(7)14)9-5-3-4-6-10(9)13(15,16)17;1-10-7-2-3-8(12-6-7)11-5-4-9;/h3-8,12H,9-10H2,1-2H3,(H,26,28)(H,27,29,30);3-6H,1-2H3;2-3,6H,4-5,9H2,(H,11,12);1H4.

What are the key properties of 4-chloro-5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;6-[2-[[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane?

4-chloro-5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;6-[2-[[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane has a molecular weight of 877.34 g/mol, XLogP of 10.64, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;6-[2-[[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane is sourced from PubChem (CID 160790313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).