5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]pyridine-3-carboxylic acid;ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]pyridine-3-carboxylate

C36H28Cl2F2N8O4 — CID 158608567

IUPAC5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]pyridine-3-carboxylic acid;ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2C)c1.Cc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cncc(C(=O)O)c1
InChIInChI=1S/C19H16ClFN4O2.C17H12ClFN4O2/c1-3-27-18(26)13-6-12(8-22-9-13)15-10-23-19(24-11(15)2)25-14-4-5-17(21)16(20)7-14;1-9-13(10-4-11(16(24)25)7-20-6-10)8-21-17(22-9)23-12-2-3-15(19)14(18)5-12/h4-10H,3H2,1-2H3,(H,23,24,25);2-8H,1H3,(H,24,25)(H,21,22,23)
InChIKeyHWNUICVZWWSBMV-UHFFFAOYSA-N
MW745.57 g/mol
LogP8.64
Rot. Bonds9

About 5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]pyridine-3-carboxylic acid;ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]pyridine-3-carboxylate

5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]pyridine-3-carboxylic acid;ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 158608567) has the molecular formula C36H28Cl2F2N8O4 and a molecular weight of 745.57 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]pyridine-3-carboxylic acid;ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Name5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]pyridine-3-carboxylic acid;ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID158608567
Molecular FormulaC36H28Cl2F2N8O4
Molecular Weight745.57 g/mol
Exact Mass744.16
IUPAC Name5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]pyridine-3-carboxylic acid;ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2C)c1.Cc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cncc(C(=O)O)c1
InChIInChI=1S/C19H16ClFN4O2.C17H12ClFN4O2/c1-3-27-18(26)13-6-12(8-22-9-13)15-10-23-19(24-11(15)2)25-14-4-5-17(21)16(20)7-14;1-9-13(10-4-11(16(24)25)7-20-6-10)8-21-17(22-9)23-12-2-3-15(19)14(18)5-12/h4-10H,3H2,1-2H3,(H,23,24,25);2-8H,1H3,(H,24,25)(H,21,22,23)
InChIKeyHWNUICVZWWSBMV-UHFFFAOYSA-N
XLogP8.64
TPSA165.00 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.57
LogP ≤ 58.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

Ethyl 4-[(3-chloro-4-fluorophenyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate
CID 19258404
Ethyl 2-[4-[(7-chloro-4-quinolyl)amino]butylamino]-4-(4-fluorophenyl)-6-methyl-pyrimidine-5-carboxylate
CID 72204307
Ethyl 4-[(4-chloro-2-fluorophenyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate
CID 19258416
Methyl 4-[(3-chloro-4-fluorophenyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate
CID 53132003
Methyl 4-[(3-chloro-2-fluorophenyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate
CID 53132064
Ethyl 4-[(2-chloro-4-fluorophenyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate
CID 53132073
Ethyl 4-[(3-chloro-2-fluorophenyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate
CID 53132096
Ethyl 4-[(2-chloro-5-fluorophenyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate
CID 53132097
Ethyl 4-[(5-chloro-2-fluorophenyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate
CID 53132099
Ethyl 4-[(3-chlorophenyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate
CID 19258390
Methyl 4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluoro-phenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 11989324
Ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate
CID 45274098

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]pyridine-3-carboxylic acid;ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]pyridine-3-carboxylic acid;ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]pyridine-3-carboxylate (CID 158608567) is 5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]pyridine-3-carboxylic acid;ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for 5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]pyridine-3-carboxylic acid;ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for 5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]pyridine-3-carboxylic acid;ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2C)c1.Cc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cncc(C(=O)O)c1.
What is the InChIKey of 5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]pyridine-3-carboxylic acid;ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is HWNUICVZWWSBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4O2.C17H12ClFN4O2/c1-3-27-18(26)13-6-12(8-22-9-13)15-10-23-19(24-11(15)2)25-14-4-5-17(21)16(20)7-14;1-9-13(10-4-11(16(24)25)7-20-6-10)8-21-17(22-9)23-12-2-3-15(19)14(18)5-12/h4-10H,3H2,1-2H3,(H,23,24,25);2-8H,1H3,(H,24,25)(H,21,22,23).
What are the key properties of 5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]pyridine-3-carboxylic acid;ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]pyridine-3-carboxylate?
5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]pyridine-3-carboxylic acid;ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 745.57 g/mol, XLogP of 8.64, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]pyridine-3-carboxylic acid;ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 158608567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).