4-[(2-chloro-5-fluoroanilino)methyl]pyrimidine-5-carboxylic acid

C12H9ClFN3O2 — CID 107528906

IUPAC4-[(2-chloro-5-fluoroanilino)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CNc1cc(F)ccc1Cl
InChIInChI=1S/C12H9ClFN3O2/c13-9-2-1-7(14)3-10(9)16-5-11-8(12(18)19)4-15-6-17-11/h1-4,6,16H,5H2,(H,18,19)
InChIKeyWPLYWPYSEDTYSC-UHFFFAOYSA-N
MW281.67 g/mol
LogP2.58
Rot. Bonds4

About 4-[(2-chloro-5-fluoroanilino)methyl]pyrimidine-5-carboxylic acid

4-[(2-chloro-5-fluoroanilino)methyl]pyrimidine-5-carboxylic acid (PubChem CID 107528906) has the molecular formula C12H9ClFN3O2 and a molecular weight of 281.67 g/mol. Its IUPAC name is 4-[(2-chloro-5-fluoroanilino)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2-chloro-5-fluoroanilino)methyl]pyrimidine-5-carboxylic acid
PubChem CID107528906
Molecular FormulaC12H9ClFN3O2
Molecular Weight281.67 g/mol
Exact Mass281.04
IUPAC Name4-[(2-chloro-5-fluoroanilino)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CNc1cc(F)ccc1Cl
InChIInChI=1S/C12H9ClFN3O2/c13-9-2-1-7(14)3-10(9)16-5-11-8(12(18)19)4-15-6-17-11/h1-4,6,16H,5H2,(H,18,19)
InChIKeyWPLYWPYSEDTYSC-UHFFFAOYSA-N
XLogP2.58
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.67
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,6-dichloro-4-fluoroanilino)methyl]pyrimidine-5-carboxylic acid
CID 103261267
4-[(2,5-dimethoxyanilino)methyl]pyrimidine-5-carboxylic acid
CID 103233124
4-[(5-bromo-2-methoxyanilino)methyl]pyrimidine-5-carboxylic acid
CID 103247624
4-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid
CID 103258737
4-[(4-tert-butylanilino)methyl]pyrimidine-5-carboxylic acid
CID 103232165
4-(2,5-difluoroanilino)pyrimidine-5-carboxylic acid
CID 115148846
4-[(3,4-dicyanoanilino)methyl]pyrimidine-5-carboxylic acid
CID 107791342
4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid
CID 103233787
4-[(4-bromo-3,5-dimethylanilino)methyl]pyrimidine-5-carboxylic acid
CID 107575599
2-(2-chloro-5-fluoroanilino)-5-fluorobenzoic acid
CID 175233849
4-[[3-bromo-2-(methoxymethyl)anilino]methyl]pyrimidine-5-carboxylic acid
CID 103242749
methyl 6-[(2-chloro-5-fluoroanilino)methyl]pyridine-3-carboxylate
CID 107528321

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-fluoroanilino)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(2-chloro-5-fluoroanilino)methyl]pyrimidine-5-carboxylic acid (CID 107528906) is 4-[(2-chloro-5-fluoroanilino)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(2-chloro-5-fluoroanilino)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(2-chloro-5-fluoroanilino)methyl]pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1CNc1cc(F)ccc1Cl.
What is the InChIKey of 4-[(2-chloro-5-fluoroanilino)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is WPLYWPYSEDTYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3O2/c13-9-2-1-7(14)3-10(9)16-5-11-8(12(18)19)4-15-6-17-11/h1-4,6,16H,5H2,(H,18,19).
What are the key properties of 4-[(2-chloro-5-fluoroanilino)methyl]pyrimidine-5-carboxylic acid?
4-[(2-chloro-5-fluoroanilino)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 281.67 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-fluoroanilino)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 107528906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).