5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carbaldehyde;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanol

C22H12Cl2F6N6O2 — CID 158486757

IUPAC5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carbaldehyde;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanol
SMILESO=Cc1cc(-c2cnc(C(F)(F)F)nc2)c(Cl)cn1.OCc1cc(-c2cnc(C(F)(F)F)nc2)c(Cl)cn1
InChIInChI=1S/C11H7ClF3N3O.C11H5ClF3N3O/c2*12-9-4-16-7(5-19)1-8(9)6-2-17-10(18-3-6)11(13,14)15/h1-4,19H,5H2;1-5H
InChIKeyHIEQCQKMLGBAGE-UHFFFAOYSA-N
MW577.27 g/mol
LogP5.73
Rot. Bonds4

About 5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carbaldehyde;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanol

5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carbaldehyde;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanol (PubChem CID 158486757) has the molecular formula C22H12Cl2F6N6O2 and a molecular weight of 577.27 g/mol. Its IUPAC name is 5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carbaldehyde;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carbaldehyde;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanol
PubChem CID158486757
Molecular FormulaC22H12Cl2F6N6O2
Molecular Weight577.27 g/mol
Exact Mass576.03
IUPAC Name5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carbaldehyde;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanol
SMILESO=Cc1cc(-c2cnc(C(F)(F)F)nc2)c(Cl)cn1.OCc1cc(-c2cnc(C(F)(F)F)nc2)c(Cl)cn1
InChIInChI=1S/C11H7ClF3N3O.C11H5ClF3N3O/c2*12-9-4-16-7(5-19)1-8(9)6-2-17-10(18-3-6)11(13,14)15/h1-4,19H,5H2;1-5H
InChIKeyHIEQCQKMLGBAGE-UHFFFAOYSA-N
XLogP5.73
TPSA114.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.27
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-Chloro-6-[7-methyl-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,8-naphthyridin-2-yl]pyridine-2-carboxylic acid
CID 58645592
5-Chloro-6-[7-methyl-5-[[5-(trifluoromethyl)pyridin-2-yl]amino]-1,8-naphthyridin-2-yl]pyridine-2-carboxylic acid
CID 58645699
4-{2-[(3-Chloro-4-fluorophenyl)amino]-4-(morpholin-4-yl)pyrimidin-5-yl}pyridine-2-carboxylic acid
CID 59354723
5-[5-[2-(5-Chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyridine-2-carboxylic acid
CID 71008058
Methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate;methyl 5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate
CID 158354235
1-[5-(4-Chlorophenyl)-2-pyridinyl]-2-pyrimidin-5-ylethanone;2-[5-(4-chlorophenyl)-2-pyridinyl]-1,1,1-trifluoro-3-pyrimidin-5-ylpropan-2-ol
CID 160139973
4-Chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbaldehyde;1-[4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]ethanol
CID 160258970
5-(2,5-Dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;methyl 5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carboxylate
CID 160994356
[5-Chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanol;2-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione
CID 161072586
Methyl 5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol
CID 161336147
4-Chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbaldehyde;[4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methanol
CID 161582320
5-Chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carbaldehyde;methyl 5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carboxylate
CID 161645907

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carbaldehyde;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanol?
The IUPAC name of 5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carbaldehyde;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanol (CID 158486757) is 5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carbaldehyde;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanol.
What is the SMILES notation for 5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carbaldehyde;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanol?
The canonical SMILES for 5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carbaldehyde;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanol is O=Cc1cc(-c2cnc(C(F)(F)F)nc2)c(Cl)cn1.OCc1cc(-c2cnc(C(F)(F)F)nc2)c(Cl)cn1.
What is the InChIKey of 5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carbaldehyde;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanol?
The InChIKey is HIEQCQKMLGBAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N3O.C11H5ClF3N3O/c2*12-9-4-16-7(5-19)1-8(9)6-2-17-10(18-3-6)11(13,14)15/h1-4,19H,5H2;1-5H.
What are the key properties of 5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carbaldehyde;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanol?
5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carbaldehyde;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanol has a molecular weight of 577.27 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carbaldehyde;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanol is sourced from PubChem (CID 158486757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).