5-(2,5-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;methyl 5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carboxylate

C22H11Cl3F6N6O2 — CID 160994356

IUPAC5-(2,5-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;methyl 5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(C(F)(F)F)nc2)c(Cl)cn1.FC(F)(F)c1ncc(-c2cc(Cl)ncc2Cl)cn1
InChIInChI=1S/C12H7ClF3N3O2.C10H4Cl2F3N3/c1-21-10(20)9-2-7(8(13)5-17-9)6-3-18-11(19-4-6)12(14,15)16;11-7-4-16-8(12)1-6(7)5-2-17-9(18-3-5)10(13,14)15/h2-5H,1H3;1-4H
InChIKeyTVAYCOZCYWMYID-UHFFFAOYSA-N
MW611.72 g/mol
LogP6.86
Rot. Bonds3

About 5-(2,5-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;methyl 5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carboxylate

5-(2,5-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;methyl 5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carboxylate (PubChem CID 160994356) has the molecular formula C22H11Cl3F6N6O2 and a molecular weight of 611.72 g/mol. Its IUPAC name is 5-(2,5-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;methyl 5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Name5-(2,5-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;methyl 5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carboxylate
PubChem CID160994356
Molecular FormulaC22H11Cl3F6N6O2
Molecular Weight611.72 g/mol
Exact Mass609.99
IUPAC Name5-(2,5-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;methyl 5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(C(F)(F)F)nc2)c(Cl)cn1.FC(F)(F)c1ncc(-c2cc(Cl)ncc2Cl)cn1
InChIInChI=1S/C12H7ClF3N3O2.C10H4Cl2F3N3/c1-21-10(20)9-2-7(8(13)5-17-9)6-3-18-11(19-4-6)12(14,15)16;11-7-4-16-8(12)1-6(7)5-2-17-9(18-3-5)10(13,14)15/h2-5H,1H3;1-4H
InChIKeyTVAYCOZCYWMYID-UHFFFAOYSA-N
XLogP6.86
TPSA103.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.72
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-[[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyridine-2-carboxylate
CID 53372591
5-Chloro-6-[7-(methoxymethyl)-5-[[5-(trifluoromethyl)pyridin-2-yl]amino]-1,8-naphthyridin-2-yl]pyridine-2-carboxylic acid
CID 58645507
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
5-Chloro-6-[7-(methoxymethyl)-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,8-naphthyridin-2-yl]pyridine-2-carboxylic acid
CID 58645822
methyl 4-{2-[(3-chloro-4-fluorophenyl)amino]-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]pyrimidin-5-yl}pyridine-2-carboxylate
CID 59353276
Methyl 4-{2-[(3-chloro-4-fluorophenyl)amino]-4-(morpholin-4-yl)pyrimidin-5-yl}pyridine-2-carboxylate
CID 59354454
Methyl 4-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pyridine-2-carboxylate
CID 59354567
Methyl 2-(4-chloro-3-fluorophenyl)-5-ethenyl-6-[methyl-(3-methyl-2-pyridinyl)amino]pyrimidine-4-carboxylate
CID 67495960
Methyl 5-chloro-2-(4-chloro-3-fluorophenyl)-6-[methyl-(3-methyl-2-pyridinyl)amino]pyrimidine-4-carboxylate
CID 67496591
Methyl 2-(4-chloro-3-fluorophenyl)-6-[(3-chloro-2-pyridinyl)-methylamino]-5-(2-ethoxyethenyl)pyrimidine-4-carboxylate
CID 68158316
Methyl 5-chloro-2-(4-chloro-3-fluorophenyl)-6-[(3-chloro-2-pyridinyl)-methylamino]pyrimidine-4-carboxylate
CID 68158608

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;methyl 5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carboxylate?
The IUPAC name of 5-(2,5-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;methyl 5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carboxylate (CID 160994356) is 5-(2,5-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;methyl 5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carboxylate.
What is the SMILES notation for 5-(2,5-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;methyl 5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carboxylate?
The canonical SMILES for 5-(2,5-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;methyl 5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carboxylate is COC(=O)c1cc(-c2cnc(C(F)(F)F)nc2)c(Cl)cn1.FC(F)(F)c1ncc(-c2cc(Cl)ncc2Cl)cn1.
What is the InChIKey of 5-(2,5-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;methyl 5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carboxylate?
The InChIKey is TVAYCOZCYWMYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N3O2.C10H4Cl2F3N3/c1-21-10(20)9-2-7(8(13)5-17-9)6-3-18-11(19-4-6)12(14,15)16;11-7-4-16-8(12)1-6(7)5-2-17-9(18-3-5)10(13,14)15/h2-5H,1H3;1-4H.
What are the key properties of 5-(2,5-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;methyl 5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carboxylate?
5-(2,5-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;methyl 5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carboxylate has a molecular weight of 611.72 g/mol, XLogP of 6.86, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;methyl 5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carboxylate is sourced from PubChem (CID 160994356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).