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

C41H39ClF6N12 — CID 162156544

IUPAC4-chloro-6-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane;6-[2-[[6-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILESC.Cc1cc(Cl)nc(-c2ccccc2C(F)(F)F)n1.Cc1cc(NCCNc2ccc(C#N)cn2)nc(-c2ccccc2C(F)(F)F)n1.[C-]#[N+]c1ccc(NCCN)nc1
InChIInChI=1S/C20H17F3N6.C12H8ClF3N2.C8H10N4.CH4/c1-13-10-18(26-9-8-25-17-7-6-14(11-24)12-27-17)29-19(28-13)15-4-2-3-5-16(15)20(21,22)23;1-7-6-10(13)18-11(17-7)8-4-2-3-5-9(8)12(14,15)16;1-10-7-2-3-8(12-6-7)11-5-4-9;/h2-7,10,12H,8-9H2,1H3,(H,25,27)(H,26,28,29);2-6H,1H3;2-3,6H,4-5,9H2,(H,11,12);1H4
InChIKeyZLXCXVOFQBKBKD-UHFFFAOYSA-N
MW849.29 g/mol
LogP10.02
Rot. Bonds10

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

4-chloro-6-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane;6-[2-[[6-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile (PubChem CID 162156544) has the molecular formula C41H39ClF6N12 and a molecular weight of 849.29 g/mol. Its IUPAC name is 4-chloro-6-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane;6-[2-[[6-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-chloro-6-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane;6-[2-[[6-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
PubChem CID162156544
Molecular FormulaC41H39ClF6N12
Molecular Weight849.29 g/mol
Exact Mass848.30
IUPAC Name4-chloro-6-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane;6-[2-[[6-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILESC.Cc1cc(Cl)nc(-c2ccccc2C(F)(F)F)n1.Cc1cc(NCCNc2ccc(C#N)cn2)nc(-c2ccccc2C(F)(F)F)n1.[C-]#[N+]c1ccc(NCCN)nc1
InChIInChI=1S/C20H17F3N6.C12H8ClF3N2.C8H10N4.CH4/c1-13-10-18(26-9-8-25-17-7-6-14(11-24)12-27-17)29-19(28-13)15-4-2-3-5-16(15)20(21,22)23;1-7-6-10(13)18-11(17-7)8-4-2-3-5-9(8)12(14,15)16;1-10-7-2-3-8(12-6-7)11-5-4-9;/h2-7,10,12H,8-9H2,1H3,(H,25,27)(H,26,28,29);2-6H,1H3;2-3,6H,4-5,9H2,(H,11,12);1H4
InChIKeyZLXCXVOFQBKBKD-UHFFFAOYSA-N
XLogP10.02
TPSA167.60 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.29
LogP ≤ 510.02
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane;6-[2-[[6-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
The IUPAC name of 4-chloro-6-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane;6-[2-[[6-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile (CID 162156544) is 4-chloro-6-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane;6-[2-[[6-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 4-chloro-6-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane;6-[2-[[6-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
The canonical SMILES for 4-chloro-6-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane;6-[2-[[6-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile is C.Cc1cc(Cl)nc(-c2ccccc2C(F)(F)F)n1.Cc1cc(NCCNc2ccc(C#N)cn2)nc(-c2ccccc2C(F)(F)F)n1.[C-]#[N+]c1ccc(NCCN)nc1.
What is the InChIKey of 4-chloro-6-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane;6-[2-[[6-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
The InChIKey is ZLXCXVOFQBKBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6.C12H8ClF3N2.C8H10N4.CH4/c1-13-10-18(26-9-8-25-17-7-6-14(11-24)12-27-17)29-19(28-13)15-4-2-3-5-16(15)20(21,22)23;1-7-6-10(13)18-11(17-7)8-4-2-3-5-9(8)12(14,15)16;1-10-7-2-3-8(12-6-7)11-5-4-9;/h2-7,10,12H,8-9H2,1H3,(H,25,27)(H,26,28,29);2-6H,1H3;2-3,6H,4-5,9H2,(H,11,12);1H4.
What are the key properties of 4-chloro-6-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane;6-[2-[[6-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
4-chloro-6-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane;6-[2-[[6-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile has a molecular weight of 849.29 g/mol, XLogP of 10.02, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane;6-[2-[[6-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 162156544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).