methyl 3-[[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate

C19H16ClFN4O2 — CID 112878168

IUPACmethyl 3-[[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(Nc3ccc(F)c(Cl)c3)nc(C)n2)c1
InChIInChI=1S/C19H16ClFN4O2/c1-11-22-17(24-13-5-3-4-12(8-13)19(26)27-2)10-18(23-11)25-14-6-7-16(21)15(20)9-14/h3-10H,1-2H3,(H2,22,23,24,25)
InChIKeyZWPLOEOVAKSFCA-UHFFFAOYSA-N
MW386.81 g/mol
LogP4.85
Rot. Bonds5

About methyl 3-[[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate

methyl 3-[[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 112878168) has the molecular formula C19H16ClFN4O2 and a molecular weight of 386.81 g/mol. Its IUPAC name is methyl 3-[[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate
PubChem CID112878168
Molecular FormulaC19H16ClFN4O2
Molecular Weight386.81 g/mol
Exact Mass386.09
IUPAC Namemethyl 3-[[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(Nc3ccc(F)c(Cl)c3)nc(C)n2)c1
InChIInChI=1S/C19H16ClFN4O2/c1-11-22-17(24-13-5-3-4-12(8-13)19(26)27-2)10-18(23-11)25-14-6-7-16(21)15(20)9-14/h3-10H,1-2H3,(H2,22,23,24,25)
InChIKeyZWPLOEOVAKSFCA-UHFFFAOYSA-N
XLogP4.85
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[6-(4-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878840
methyl 3-[[6-[(4-chlorophenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112850176
3-[[6-(4-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193459
methyl 3-[[6-(3-chloroanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 112850075
methyl 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]benzoate
CID 112865845
methyl 3-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112929863
1-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865974
methyl 3-[[4-(3-chloro-4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930268
methyl 3-[[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]benzoate
CID 20898989
3-[[6-(4-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193456
methyl 3-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112871753
6-N-(3-chlorophenyl)-4-N-(3,4-difluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112878014

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate (CID 112878168) is methyl 3-[[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2cc(Nc3ccc(F)c(Cl)c3)nc(C)n2)c1.
What is the InChIKey of methyl 3-[[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is ZWPLOEOVAKSFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4O2/c1-11-22-17(24-13-5-3-4-12(8-13)19(26)27-2)10-18(23-11)25-14-6-7-16(21)15(20)9-14/h3-10H,1-2H3,(H2,22,23,24,25).
What are the key properties of methyl 3-[[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate?
methyl 3-[[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate has a molecular weight of 386.81 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112878168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).