5,6-dichloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid

C12H6Cl3FN2O3 — CID 86664731

IUPAC5,6-dichloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid
SMILESCOc1c(Cl)ccc(-c2nc(Cl)c(Cl)c(C(=O)O)n2)c1F
InChIInChI=1S/C12H6Cl3FN2O3/c1-21-9-5(13)3-2-4(7(9)16)11-17-8(12(19)20)6(14)10(15)18-11/h2-3H,1H3,(H,19,20)
InChIKeyPFLUIFHGDYHNNG-UHFFFAOYSA-N
MW351.55 g/mol
LogP3.95
Rot. Bonds3

About 5,6-dichloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid

5,6-dichloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid (PubChem CID 86664731) has the molecular formula C12H6Cl3FN2O3 and a molecular weight of 351.55 g/mol. Its IUPAC name is 5,6-dichloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5,6-dichloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid
PubChem CID86664731
Molecular FormulaC12H6Cl3FN2O3
Molecular Weight351.55 g/mol
Exact Mass349.94
IUPAC Name5,6-dichloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid
SMILESCOc1c(Cl)ccc(-c2nc(Cl)c(Cl)c(C(=O)O)n2)c1F
InChIInChI=1S/C12H6Cl3FN2O3/c1-21-9-5(13)3-2-4(7(9)16)11-17-8(12(19)20)6(14)10(15)18-11/h2-3H,1H3,(H,19,20)
InChIKeyPFLUIFHGDYHNNG-UHFFFAOYSA-N
XLogP3.95
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.55
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-amino-5-(2-bromoethenyl)-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid
CID 173053858
4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-phosphanylpyridine-2-carboxylic acid
CID 155064884
2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylic acid;methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylate
CID 160944574
1-chloro-4-(4-chloro-2-fluoro-3-methoxyphenyl)-3-fluoro-2-methoxybenzene
CID 122700549
methyl 6-amino-5-bromo-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate
CID 59432116
4-amino-3,5,6-trichloropyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate
CID 76853151
methyl 5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-(prop-2-enylamino)pyrimidine-4-carboxylate
CID 67110467
6-amino-5-chloro-2-(4-chloro-2,3-difluorophenyl)pyrimidine-4-carboxylic acid
CID 67048731
6-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-N,5-N-dimethylpyrimidine-4,5-diamine
CID 59126930
4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylic acid;N,N-diethylethanamine
CID 66766863
methyl 6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-(1-fluoroethenyl)pyrimidine-4-carboxylate
CID 59432106
4,5-dichloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carbonyl chloride;4,5-dichloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylic acid
CID 161005648

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 5,6-dichloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid (CID 86664731) is 5,6-dichloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5,6-dichloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 5,6-dichloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid is COc1c(Cl)ccc(-c2nc(Cl)c(Cl)c(C(=O)O)n2)c1F.
What is the InChIKey of 5,6-dichloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid?
The InChIKey is PFLUIFHGDYHNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl3FN2O3/c1-21-9-5(13)3-2-4(7(9)16)11-17-8(12(19)20)6(14)10(15)18-11/h2-3H,1H3,(H,19,20).
What are the key properties of 5,6-dichloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid?
5,6-dichloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid has a molecular weight of 351.55 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 86664731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).