4-[(2,6-dichloro-4-fluoroanilino)methyl]pyrimidine-5-carboxylic acid

C12H8Cl2FN3O2 — CID 103261267

IUPAC4-[(2,6-dichloro-4-fluoroanilino)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CNc1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C12H8Cl2FN3O2/c13-8-1-6(15)2-9(14)11(8)17-4-10-7(12(19)20)3-16-5-18-10/h1-3,5,17H,4H2,(H,19,20)
InChIKeyYDKBSSPRWDIJBE-UHFFFAOYSA-N
MW316.12 g/mol
LogP3.23
Rot. Bonds4

About 4-[(2,6-dichloro-4-fluoroanilino)methyl]pyrimidine-5-carboxylic acid

4-[(2,6-dichloro-4-fluoroanilino)methyl]pyrimidine-5-carboxylic acid (PubChem CID 103261267) has the molecular formula C12H8Cl2FN3O2 and a molecular weight of 316.12 g/mol. Its IUPAC name is 4-[(2,6-dichloro-4-fluoroanilino)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2,6-dichloro-4-fluoroanilino)methyl]pyrimidine-5-carboxylic acid
PubChem CID103261267
Molecular FormulaC12H8Cl2FN3O2
Molecular Weight316.12 g/mol
Exact Mass315.00
IUPAC Name4-[(2,6-dichloro-4-fluoroanilino)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CNc1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C12H8Cl2FN3O2/c13-8-1-6(15)2-9(14)11(8)17-4-10-7(12(19)20)3-16-5-18-10/h1-3,5,17H,4H2,(H,19,20)
InChIKeyYDKBSSPRWDIJBE-UHFFFAOYSA-N
XLogP3.23
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.12
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-chloro-5-fluoroanilino)methyl]pyrimidine-5-carboxylic acid
CID 107528906
4-[(3,5-difluorophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973648
4-[(4-bromo-3,5-dimethylanilino)methyl]pyrimidine-5-carboxylic acid
CID 107575599
4-[(4-tert-butylanilino)methyl]pyrimidine-5-carboxylic acid
CID 103232165
4-[(2-hydroxyethylamino)methyl]pyrimidine-5-carboxylic acid
CID 103238229
4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid
CID 106190742
4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid
CID 103233787
4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 103265330
4-[(3,4-dicyanoanilino)methyl]pyrimidine-5-carboxylic acid
CID 107791342
4-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid
CID 103258737
4-(2,6-dichloro-4-fluoroanilino)pyridine-3-carboxylic acid
CID 83079420
4-[(2-methylbut-3-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid
CID 103252044

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichloro-4-fluoroanilino)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(2,6-dichloro-4-fluoroanilino)methyl]pyrimidine-5-carboxylic acid (CID 103261267) is 4-[(2,6-dichloro-4-fluoroanilino)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(2,6-dichloro-4-fluoroanilino)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(2,6-dichloro-4-fluoroanilino)methyl]pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1CNc1c(Cl)cc(F)cc1Cl.
What is the InChIKey of 4-[(2,6-dichloro-4-fluoroanilino)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is YDKBSSPRWDIJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2FN3O2/c13-8-1-6(15)2-9(14)11(8)17-4-10-7(12(19)20)3-16-5-18-10/h1-3,5,17H,4H2,(H,19,20).
What are the key properties of 4-[(2,6-dichloro-4-fluoroanilino)methyl]pyrimidine-5-carboxylic acid?
4-[(2,6-dichloro-4-fluoroanilino)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 316.12 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichloro-4-fluoroanilino)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 103261267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).