methyl 2-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate

C24H19FN4O3 — CID 163212180

IUPACmethyl 2-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nc(Nc2ccc(Oc3ccccc3)cc2)ncc1F
InChIInChI=1S/C24H19FN4O3/c1-31-23(30)19-9-5-6-10-21(19)28-22-20(25)15-26-24(29-22)27-16-11-13-18(14-12-16)32-17-7-3-2-4-8-17/h2-15H,1H3,(H2,26,27,28,29)
InChIKeyLDKLSKBPMHCBIU-UHFFFAOYSA-N
MW430.44 g/mol
LogP5.68
Rot. Bonds7

About methyl 2-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate

methyl 2-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 163212180) has the molecular formula C24H19FN4O3 and a molecular weight of 430.44 g/mol. Its IUPAC name is methyl 2-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID163212180
Molecular FormulaC24H19FN4O3
Molecular Weight430.44 g/mol
Exact Mass430.14
IUPAC Namemethyl 2-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nc(Nc2ccc(Oc3ccccc3)cc2)ncc1F
InChIInChI=1S/C24H19FN4O3/c1-31-23(30)19-9-5-6-10-21(19)28-22-20(25)15-26-24(29-22)27-16-11-13-18(14-12-16)32-17-7-3-2-4-8-17/h2-15H,1H3,(H2,26,27,28,29)
InChIKeyLDKLSKBPMHCBIU-UHFFFAOYSA-N
XLogP5.68
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.44
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

5-fluoro-2-(4-methoxyanilino)-4-[2-(sulfinatoamino)anilino]pyrimidine
CID 66953456
methyl 2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112903541
4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid
CID 56587966
2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid
CID 118729094
5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-(2-propylphenyl)pyrimidine-2,4-diamine
CID 156742595
methyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967408
4-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid
CID 22060467
2-[[5-fluoro-4-(4-piperazin-1-ylanilino)pyrimidin-2-yl]amino]benzoic acid
CID 175965161
methyl 2-[(5-amino-6-anilinopyrimidin-4-yl)amino]benzoate
CID 19146204
methyl 2-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903774
1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one
CID 59174492
methyl 2-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528783

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate (CID 163212180) is methyl 2-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1nc(Nc2ccc(Oc3ccccc3)cc2)ncc1F.
What is the InChIKey of methyl 2-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is LDKLSKBPMHCBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O3/c1-31-23(30)19-9-5-6-10-21(19)28-22-20(25)15-26-24(29-22)27-16-11-13-18(14-12-16)32-17-7-3-2-4-8-17/h2-15H,1H3,(H2,26,27,28,29).
What are the key properties of methyl 2-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate?
methyl 2-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 430.44 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 163212180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).