4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;4-isocyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine

C21H10ClF6N7 — CID 160960964

IUPAC4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;4-isocyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
SMILESFC(F)(F)c1ccc(-c2cc(Cl)ncn2)cn1.[C-]#[N+]c1cc(-c2ccc(C(F)(F)F)nc2)ncn1
InChIInChI=1S/C11H5F3N4.C10H5ClF3N3/c1-15-10-4-8(17-6-18-10)7-2-3-9(16-5-7)11(12,13)14;11-9-3-7(16-5-17-9)6-1-2-8(15-4-6)10(12,13)14/h2-6H;1-5H
InChIKeySWZRDTXKRDWMHC-UHFFFAOYSA-N
MW509.80 g/mol
LogP6.32
Rot. Bonds2

About 4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;4-isocyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine

4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;4-isocyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine (PubChem CID 160960964) has the molecular formula C21H10ClF6N7 and a molecular weight of 509.80 g/mol. Its IUPAC name is 4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;4-isocyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine.

Molecular Properties

Compound Name4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;4-isocyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
PubChem CID160960964
Molecular FormulaC21H10ClF6N7
Molecular Weight509.80 g/mol
Exact Mass509.06
IUPAC Name4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;4-isocyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
SMILESFC(F)(F)c1ccc(-c2cc(Cl)ncn2)cn1.[C-]#[N+]c1cc(-c2ccc(C(F)(F)F)nc2)ncn1
InChIInChI=1S/C11H5F3N4.C10H5ClF3N3/c1-15-10-4-8(17-6-18-10)7-2-3-9(16-5-7)11(12,13)14;11-9-3-7(16-5-17-9)6-1-2-8(15-4-6)10(12,13)14/h2-6H;1-5H
InChIKeySWZRDTXKRDWMHC-UHFFFAOYSA-N
XLogP6.32
TPSA81.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.80
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;4-isocyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine with MolForge

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Related Compounds

Htl14242
CID 86763358
SD-208
CID 10316032
N-[5-Chloro-6-Methyl-2-(Pyridin-2-Yl)pyrimidin-4-Yl]-N'-[5-(Trifluoromethyl)pyridin-2-Yl]ethane-1,2-Diamine
CID 2725966
3-Chloro-4-fluoro-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]benzonitrile
CID 91668258
4-(4-Chlorophenyl)-6-(dimethylamino)-2-(3-pyridinyl)-5-pyrimidinecarbonitrile
CID 1480439
4-N-[(4-chlorophenyl)methyl]-6-pyridin-2-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
CID 118716413
5-chloro-N,6-dimethyl-N-phenethyl-2-(pyridin-2-yl)pyrimidin-4-amine
CID 12004233
5-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-2-(pyridin-2-yl)pyrimidine
CID 1483821
N-[5-Chloro-6-Methyl-2-(2-Pyridinyl)-4-Pyrimidinyl]-N'-[4-(Trifluoromethyl)-2-Pyridinyl]-1,2-Ethanediamine
CID 2725964
13-Chloro-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 11212921
(S)-6-chloro-2-(pyridin-2-yl)-5-(2,4,6-trifluorophenyl)-N-(1,1,1-trifluoropropan-2-yl)pyrimidin-4-amine
CID 11293409
6-Chloro-2-(pyridin-2-yl)-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)-pyrimidin-4-amine
CID 11362109

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;4-isocyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine?
The IUPAC name of 4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;4-isocyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine (CID 160960964) is 4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;4-isocyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine.
What is the SMILES notation for 4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;4-isocyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine?
The canonical SMILES for 4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;4-isocyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine is FC(F)(F)c1ccc(-c2cc(Cl)ncn2)cn1.[C-]#[N+]c1cc(-c2ccc(C(F)(F)F)nc2)ncn1.
What is the InChIKey of 4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;4-isocyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine?
The InChIKey is SWZRDTXKRDWMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N4.C10H5ClF3N3/c1-15-10-4-8(17-6-18-10)7-2-3-9(16-5-7)11(12,13)14;11-9-3-7(16-5-17-9)6-1-2-8(15-4-6)10(12,13)14/h2-6H;1-5H.
What are the key properties of 4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;4-isocyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine?
4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;4-isocyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine has a molecular weight of 509.80 g/mol, XLogP of 6.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;4-isocyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine is sourced from PubChem (CID 160960964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).