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

C40H29ClF12N12 — CID 157352659

IUPAC4-chloro-6-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;6-[2-[[6-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILESFC(F)(F)c1cc(Cl)nc(-c2ccccc2C(F)(F)F)n1.N#Cc1ccc(NCCNc2cc(C(F)(F)F)nc(-c3ccccc3C(F)(F)F)n2)nc1.[C-]#[N+]c1ccc(NCCN)nc1
InChIInChI=1S/C20H14F6N6.C12H5ClF6N2.C8H10N4/c21-19(22,23)14-4-2-1-3-13(14)18-31-15(20(24,25)26)9-17(32-18)29-8-7-28-16-6-5-12(10-27)11-30-16;13-9-5-8(12(17,18)19)20-10(21-9)6-3-1-2-4-7(6)11(14,15)16;1-10-7-2-3-8(12-6-7)11-5-4-9/h1-6,9,11H,7-8H2,(H,28,30)(H,29,31,32);1-5H;2-3,6H,4-5,9H2,(H,11,12)
InChIKeyBHSIFAGADOBKED-UHFFFAOYSA-N
MW941.18 g/mol
LogP10.81
Rot. Bonds10

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

4-chloro-6-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;6-[2-[[6-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile (PubChem CID 157352659) has the molecular formula C40H29ClF12N12 and a molecular weight of 941.18 g/mol. Its IUPAC name is 4-chloro-6-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;6-[2-[[6-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-chloro-6-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;6-[2-[[6-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
PubChem CID157352659
Molecular FormulaC40H29ClF12N12
Molecular Weight941.18 g/mol
Exact Mass940.21
IUPAC Name4-chloro-6-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;6-[2-[[6-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILESFC(F)(F)c1cc(Cl)nc(-c2ccccc2C(F)(F)F)n1.N#Cc1ccc(NCCNc2cc(C(F)(F)F)nc(-c3ccccc3C(F)(F)F)n2)nc1.[C-]#[N+]c1ccc(NCCN)nc1
InChIInChI=1S/C20H14F6N6.C12H5ClF6N2.C8H10N4/c21-19(22,23)14-4-2-1-3-13(14)18-31-15(20(24,25)26)9-17(32-18)29-8-7-28-16-6-5-12(10-27)11-30-16;13-9-5-8(12(17,18)19)20-10(21-9)6-3-1-2-4-7(6)11(14,15)16;1-10-7-2-3-8(12-6-7)11-5-4-9/h1-6,9,11H,7-8H2,(H,28,30)(H,29,31,32);1-5H;2-3,6H,4-5,9H2,(H,11,12)
InChIKeyBHSIFAGADOBKED-UHFFFAOYSA-N
XLogP10.81
TPSA167.60 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.18
LogP ≤ 510.81
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-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;6-[2-[[6-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile with MolForge

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Related Compounds

Tpl2 Kinase Inhibitor
CID 9549300
SD-208
CID 10316032
4-N-[(4-chlorophenyl)methyl]-6-pyridin-2-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
CID 118716413
6-Chloro-2-(pyridin-2-yl)-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)-pyrimidin-4-amine
CID 11362109
6-chloro-2-isoquinolin-3-yl-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine
CID 11488202
(R)-4-(3-chloro-4-fluorophenylamino)-6-(1-phenylpropylamino)-1,7-naphthyridine-3-carbonitrile
CID 44405470
6-(Benzylamino)-4-(3-chloro-4-fluorophenylamino)-1,7-naphthyridine-3-carbonitrile
CID 44405491
(R)-4-(3-chloro-4-fluorophenylamino)-6-(1-phenylethylamino)-1,7-naphthyridine-3-carbonitrile
CID 44405512
4-(3-Chloro-4-fluorophenylamino)-6-(pyridin-2-ylmethylamino)-1,7-naphthyridine-3-carbonitrile
CID 44420119
5-(Trifluoromethyl)-6-(8-(5-(trifluoromethyl)pyridin-2-ylamino)pyrido[2,3-b]pyrazin-3-yl)nicotinonitrile
CID 49863890
4-Amino-6-[1-(4-chloro-6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
CID 118729948
4-[[4-[4-[2-(2-Chloro-4-pyridinyl)-4-pyridinyl]-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile
CID 162510838

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;6-[2-[[6-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
The IUPAC name of 4-chloro-6-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;6-[2-[[6-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile (CID 157352659) is 4-chloro-6-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;6-[2-[[6-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 4-chloro-6-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;6-[2-[[6-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
The canonical SMILES for 4-chloro-6-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;6-[2-[[6-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile is FC(F)(F)c1cc(Cl)nc(-c2ccccc2C(F)(F)F)n1.N#Cc1ccc(NCCNc2cc(C(F)(F)F)nc(-c3ccccc3C(F)(F)F)n2)nc1.[C-]#[N+]c1ccc(NCCN)nc1.
What is the InChIKey of 4-chloro-6-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;6-[2-[[6-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
The InChIKey is BHSIFAGADOBKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6N6.C12H5ClF6N2.C8H10N4/c21-19(22,23)14-4-2-1-3-13(14)18-31-15(20(24,25)26)9-17(32-18)29-8-7-28-16-6-5-12(10-27)11-30-16;13-9-5-8(12(17,18)19)20-10(21-9)6-3-1-2-4-7(6)11(14,15)16;1-10-7-2-3-8(12-6-7)11-5-4-9/h1-6,9,11H,7-8H2,(H,28,30)(H,29,31,32);1-5H;2-3,6H,4-5,9H2,(H,11,12).
What are the key properties of 4-chloro-6-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;6-[2-[[6-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
4-chloro-6-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;6-[2-[[6-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile has a molecular weight of 941.18 g/mol, XLogP of 10.81, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;6-[2-[[6-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 157352659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).