4-[[2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid

C18H14ClFN4O2 — CID 113194348

IUPAC4-[[2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1cc(Nc2ccc(C(=O)O)cc2)nc(Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C18H14ClFN4O2/c1-10-8-16(22-12-4-2-11(3-5-12)17(25)26)24-18(21-10)23-13-6-7-15(20)14(19)9-13/h2-9H,1H3,(H,25,26)(H2,21,22,23,24)
InChIKeyZHCOERLZSQYWLV-UHFFFAOYSA-N
MW372.79 g/mol
LogP4.76
Rot. Bonds5

About 4-[[2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid

4-[[2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113194348) has the molecular formula C18H14ClFN4O2 and a molecular weight of 372.79 g/mol. Its IUPAC name is 4-[[2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113194348
Molecular FormulaC18H14ClFN4O2
Molecular Weight372.79 g/mol
Exact Mass372.08
IUPAC Name4-[[2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1cc(Nc2ccc(C(=O)O)cc2)nc(Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C18H14ClFN4O2/c1-10-8-16(22-12-4-2-11(3-5-12)17(25)26)24-18(21-10)23-13-6-7-15(20)14(19)9-13/h2-9H,1H3,(H,25,26)(H2,21,22,23,24)
InChIKeyZHCOERLZSQYWLV-UHFFFAOYSA-N
XLogP4.76
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.79
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid (CID 113194348) is 4-[[2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid is Cc1cc(Nc2ccc(C(=O)O)cc2)nc(Nc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 4-[[2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is ZHCOERLZSQYWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O2/c1-10-8-16(22-12-4-2-11(3-5-12)17(25)26)24-18(21-10)23-13-6-7-15(20)14(19)9-13/h2-9H,1H3,(H,25,26)(H2,21,22,23,24).
What are the key properties of 4-[[2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
4-[[2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 372.79 g/mol, XLogP of 4.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113194348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).