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

C18H15FN4O2 — CID 113193335

IUPAC4-[[6-(3-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(Nc2ccc(C(=O)O)cc2)cc(Nc2cccc(F)c2)n1
InChIInChI=1S/C18H15FN4O2/c1-11-20-16(22-14-7-5-12(6-8-14)18(24)25)10-17(21-11)23-15-4-2-3-13(19)9-15/h2-10H,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyKSLPEROGHIVHMY-UHFFFAOYSA-N
MW338.34 g/mol
LogP4.11
Rot. Bonds5

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

4-[[6-(3-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113193335) has the molecular formula C18H15FN4O2 and a molecular weight of 338.34 g/mol. Its IUPAC name is 4-[[6-(3-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-(3-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113193335
Molecular FormulaC18H15FN4O2
Molecular Weight338.34 g/mol
Exact Mass338.12
IUPAC Name4-[[6-(3-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(Nc2ccc(C(=O)O)cc2)cc(Nc2cccc(F)c2)n1
InChIInChI=1S/C18H15FN4O2/c1-11-20-16(22-14-7-5-12(6-8-14)18(24)25)10-17(21-11)23-15-4-2-3-13(19)9-15/h2-10H,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyKSLPEROGHIVHMY-UHFFFAOYSA-N
XLogP4.11
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[6-(4-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193456
N-[4-[[6-(3-fluoroanilino)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112878807
4-[[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193283
4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193288
3-[[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 113193482
3-[[6-(4-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193459
4-N-(3-fluorophenyl)-2-methyl-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112877722
4-[(2,6-dimethylpyrimidin-4-yl)amino]benzoic acid;hydrochloride
CID 16876771
4-[[6-(4-cyanoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193354
1-[4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112931474
methyl 3-[[6-(4-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878840
4-[[2-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193334

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-(3-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid (CID 113193335) is 4-[[6-(3-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-(3-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-(3-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid is Cc1nc(Nc2ccc(C(=O)O)cc2)cc(Nc2cccc(F)c2)n1.
What is the InChIKey of 4-[[6-(3-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is KSLPEROGHIVHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O2/c1-11-20-16(22-14-7-5-12(6-8-14)18(24)25)10-17(21-11)23-15-4-2-3-13(19)9-15/h2-10H,1H3,(H,24,25)(H2,20,21,22,23).
What are the key properties of 4-[[6-(3-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
4-[[6-(3-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 338.34 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113193335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).