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

C52H43ClF6N12O2 — CID 161251531

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

4-chloro-6-(2-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;6-[2-[[6-(2-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile (PubChem CID 161251531) has the molecular formula C52H43ClF6N12O2 and a molecular weight of 1017.44 g/mol. Its IUPAC name is 4-chloro-6-(2-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;6-[2-[[6-(2-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-chloro-6-(2-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;6-[2-[[6-(2-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
• PubChem CID: 161251531
• Molecular Formula: C52H43ClF6N12O2
• Molecular Weight: 1017.44 g/mol
• Exact Mass: 1016.32
• IUPAC Name: 4-chloro-6-(2-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;6-[2-[[6-(2-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
• SMILES: COc1ccccc1-c1cc(Cl)nc(-c2ccccc2C(F)(F)F)n1.COc1ccccc1-c1cc(NCCNc2ccc(C#N)cn2)nc(-c2ccccc2C(F)(F)F)n1.[C-]#[N+]c1ccc(NCCN)nc1
• InChI: InChI=1S/C26H21F3N6O.C18H12ClF3N2O.C8H10N4/c1-36-22-9-5-3-7-19(22)21-14-24(32-13-12-31-23-11-10-17(15-30)16-33-23)35-25(34-21)18-6-2-4-8-20(18)26(27,28)29;1-25-15-9-5-3-7-12(15)14-10-16(19)24-17(23-14)11-6-2-4-8-13(11)18(20,21)22;1-10-7-2-3-8(12-6-7)11-5-4-9/h2-11,14,16H,12-13H2,1H3,(H,31,33)(H,32,34,35);2-10H,1H3;2-3,6H,4-5,9H2,(H,11,12)
• InChIKey: VBIKINVNVCITIB-UHFFFAOYSA-N
• XLogP: 12.12
• TPSA: 186.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.44
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of 4-chloro-6-(2-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;6-[2-[[6-(2-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile (CID 161251531) is 4-chloro-6-(2-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;6-[2-[[6-(2-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile.

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

The canonical SMILES for 4-chloro-6-(2-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;6-[2-[[6-(2-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile is COc1ccccc1-c1cc(Cl)nc(-c2ccccc2C(F)(F)F)n1.COc1ccccc1-c1cc(NCCNc2ccc(C#N)cn2)nc(-c2ccccc2C(F)(F)F)n1.[C-]#[N+]c1ccc(NCCN)nc1.

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

The InChIKey is VBIKINVNVCITIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O.C18H12ClF3N2O.C8H10N4/c1-36-22-9-5-3-7-19(22)21-14-24(32-13-12-31-23-11-10-17(15-30)16-33-23)35-25(34-21)18-6-2-4-8-20(18)26(27,28)29;1-25-15-9-5-3-7-12(15)14-10-16(19)24-17(23-14)11-6-2-4-8-13(11)18(20,21)22;1-10-7-2-3-8(12-6-7)11-5-4-9/h2-11,14,16H,12-13H2,1H3,(H,31,33)(H,32,34,35);2-10H,1H3;2-3,6H,4-5,9H2,(H,11,12).

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

4-chloro-6-(2-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;6-[2-[[6-(2-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile has a molecular weight of 1017.44 g/mol, XLogP of 12.12, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-6-(2-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;6-[2-[[6-(2-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 161251531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).