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'}

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Related Compounds

4-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
CID 178126543
2-fluoro-6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine
CID 140733553
2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxylic acid
CID 140555411
6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid
CID 118008383
5-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)pyridine
CID 134637957
2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxylic acid;hydrochloride
CID 140555410
4-[(3-fluoropyrrol-1-yl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
CID 141441816
[2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methanamine
CID 118222664
2-amino-2,2-dideuterio-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide
CID 118222658
1-[(2S)-azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
CID 160986541
5-pyridin-4-yl-2-(trifluoromethyl)pyridine
CID 46316298
2-(2-phenyl-4-pyridinyl)-4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
CID 141215419

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).