4-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid

C18H15FN4O2 — CID 113192877

IUPAC4-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2cc(NCc3ccc(F)cc3)ncn2)cc1
InChIInChI=1S/C18H15FN4O2/c19-14-5-1-12(2-6-14)10-20-16-9-17(22-11-21-16)23-15-7-3-13(4-8-15)18(24)25/h1-9,11H,10H2,(H,24,25)(H2,20,21,22,23)
InChIKeyLLAFAEMSCXKFMU-UHFFFAOYSA-N
MW338.34 g/mol
LogP3.67
Rot. Bonds6

About 4-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid

4-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113192877) has the molecular formula C18H15FN4O2 and a molecular weight of 338.34 g/mol. Its IUPAC name is 4-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
PubChem CID113192877
Molecular FormulaC18H15FN4O2
Molecular Weight338.34 g/mol
Exact Mass338.12
IUPAC Name4-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2cc(NCc3ccc(F)cc3)ncn2)cc1
InChIInChI=1S/C18H15FN4O2/c19-14-5-1-12(2-6-14)10-20-16-9-17(22-11-21-16)23-15-7-3-13(4-8-15)18(24)25/h1-9,11H,10H2,(H,24,25)(H2,20,21,22,23)
InChIKeyLLAFAEMSCXKFMU-UHFFFAOYSA-N
XLogP3.67
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

4-[[2-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194273
4-[[(6-chloropyrimidin-4-yl)amino]methyl]benzoic acid
CID 153383994
6-N-[(4-fluorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine
CID 112859815
methyl 4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860028
methyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860293
4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoic acid
CID 69162548
4-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192964
4-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113192862
4-N-(3-chlorophenyl)-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine
CID 112859776
N-[4-[[6-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 112861452
4-[[(6-propan-2-ylpyrimidin-4-yl)amino]methyl]benzoic acid
CID 61240544
4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113193226

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid (CID 113192877) is 4-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2cc(NCc3ccc(F)cc3)ncn2)cc1.
What is the InChIKey of 4-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is LLAFAEMSCXKFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O2/c19-14-5-1-12(2-6-14)10-20-16-9-17(22-11-21-16)23-15-7-3-13(4-8-15)18(24)25/h1-9,11H,10H2,(H,24,25)(H2,20,21,22,23).
What are the key properties of 4-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid?
4-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 338.34 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113192877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).