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

C51H43ClF6N12 — CID 158771358

IUPAC4-chloro-6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane;6-[2-[[6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILESC.FC(F)(F)c1ccccc1-c1nc(Cl)cc(-c2ccccc2)n1.N#Cc1ccc(NCCNc2cc(-c3ccccc3)nc(-c3ccccc3C(F)(F)F)n2)nc1.[C-]#[N+]c1ccc(NCCN)nc1
InChIInChI=1S/C25H19F3N6.C17H10ClF3N2.C8H10N4.CH4/c26-25(27,28)20-9-5-4-8-19(20)24-33-21(18-6-2-1-3-7-18)14-23(34-24)31-13-12-30-22-11-10-17(15-29)16-32-22;18-15-10-14(11-6-2-1-3-7-11)22-16(23-15)12-8-4-5-9-13(12)17(19,20)21;1-10-7-2-3-8(12-6-7)11-5-4-9;/h1-11,14,16H,12-13H2,(H,30,32)(H,31,33,34);1-10H;2-3,6H,4-5,9H2,(H,11,12);1H4
InChIKeyIPXGBFUBCYAQEQ-UHFFFAOYSA-N
MW973.43 g/mol
LogP12.74
Rot. Bonds12

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

4-chloro-6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane;6-[2-[[6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile (PubChem CID 158771358) has the molecular formula C51H43ClF6N12 and a molecular weight of 973.43 g/mol. Its IUPAC name is 4-chloro-6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane;6-[2-[[6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-chloro-6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane;6-[2-[[6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
PubChem CID158771358
Molecular FormulaC51H43ClF6N12
Molecular Weight973.43 g/mol
Exact Mass972.33
IUPAC Name4-chloro-6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane;6-[2-[[6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILESC.FC(F)(F)c1ccccc1-c1nc(Cl)cc(-c2ccccc2)n1.N#Cc1ccc(NCCNc2cc(-c3ccccc3)nc(-c3ccccc3C(F)(F)F)n2)nc1.[C-]#[N+]c1ccc(NCCN)nc1
InChIInChI=1S/C25H19F3N6.C17H10ClF3N2.C8H10N4.CH4/c26-25(27,28)20-9-5-4-8-19(20)24-33-21(18-6-2-1-3-7-18)14-23(34-24)31-13-12-30-22-11-10-17(15-29)16-32-22;18-15-10-14(11-6-2-1-3-7-11)22-16(23-15)12-8-4-5-9-13(12)17(19,20)21;1-10-7-2-3-8(12-6-7)11-5-4-9;/h1-11,14,16H,12-13H2,(H,30,32)(H,31,33,34);1-10H;2-3,6H,4-5,9H2,(H,11,12);1H4
InChIKeyIPXGBFUBCYAQEQ-UHFFFAOYSA-N
XLogP12.74
TPSA167.60 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.43
LogP ≤ 512.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Related Compounds

4-[[4-[4-[2-(2-Chloro-4-pyridinyl)-4-pyridinyl]-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile
CID 162510838
4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]benzonitrile
CID 71602647
2-[4-[4-(3-Chloro-4-fluoroanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile
CID 132523861
4-N-[2-(4-chlorophenyl)pyridin-4-yl]-6-[6-(trifluoromethyl)pyridin-2-yl]-2-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
CID 117799131
4-[4-[[4-[6-(trifluoromethyl)pyridin-2-yl]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]pyridin-2-yl]benzonitrile
CID 117799162
1-[4-[[4-(6-Chloropyridin-2-yl)-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]amino]pyridin-2-yl]cyclopropane-1-carbonitrile
CID 117799223
1-[4-[[4-(6-Chloropyridin-2-yl)-6-(1,1,1-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]amino]pyridin-2-yl]cyclopropane-1-carbonitrile
CID 117817443
US11420970, Example 223
CID 156073277
N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-amine
CID 71465081
6-[2-[[6-Phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
CID 10127664
6-[2-[[6-Methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
CID 10150742
6-[2-[[5,6-Dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
CID 10173156

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane;6-[2-[[6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
The IUPAC name of 4-chloro-6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane;6-[2-[[6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile (CID 158771358) is 4-chloro-6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane;6-[2-[[6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 4-chloro-6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane;6-[2-[[6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
The canonical SMILES for 4-chloro-6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane;6-[2-[[6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile is C.FC(F)(F)c1ccccc1-c1nc(Cl)cc(-c2ccccc2)n1.N#Cc1ccc(NCCNc2cc(-c3ccccc3)nc(-c3ccccc3C(F)(F)F)n2)nc1.[C-]#[N+]c1ccc(NCCN)nc1.
What is the InChIKey of 4-chloro-6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane;6-[2-[[6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
The InChIKey is IPXGBFUBCYAQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6.C17H10ClF3N2.C8H10N4.CH4/c26-25(27,28)20-9-5-4-8-19(20)24-33-21(18-6-2-1-3-7-18)14-23(34-24)31-13-12-30-22-11-10-17(15-29)16-32-22;18-15-10-14(11-6-2-1-3-7-11)22-16(23-15)12-8-4-5-9-13(12)17(19,20)21;1-10-7-2-3-8(12-6-7)11-5-4-9;/h1-11,14,16H,12-13H2,(H,30,32)(H,31,33,34);1-10H;2-3,6H,4-5,9H2,(H,11,12);1H4.
What are the key properties of 4-chloro-6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane;6-[2-[[6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
4-chloro-6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane;6-[2-[[6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile has a molecular weight of 973.43 g/mol, XLogP of 12.74, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane;6-[2-[[6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 158771358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).