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

C18H14ClFN4O2 — CID 112904133

IUPACmethyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nccc(Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C18H14ClFN4O2/c1-26-17(25)12-4-2-3-5-15(12)23-18-21-9-8-16(24-18)22-11-6-7-14(20)13(19)10-11/h2-10H,1H3,(H2,21,22,23,24)
InChIKeyGNBPBHWNCPXRFP-UHFFFAOYSA-N
MW372.79 g/mol
LogP4.54
Rot. Bonds5

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

methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoate (PubChem CID 112904133) has the molecular formula C18H14ClFN4O2 and a molecular weight of 372.79 g/mol. Its IUPAC name is methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoate
PubChem CID112904133
Molecular FormulaC18H14ClFN4O2
Molecular Weight372.79 g/mol
Exact Mass372.08
IUPAC Namemethyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nccc(Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C18H14ClFN4O2/c1-26-17(25)12-4-2-3-5-15(12)23-18-21-9-8-16(24-18)22-11-6-7-14(20)13(19)10-11/h2-10H,1H3,(H2,21,22,23,24)
InChIKeyGNBPBHWNCPXRFP-UHFFFAOYSA-N
XLogP4.54
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.79
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903774
methyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905874
methyl 2-[[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112904407
methyl 2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112903541
4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193856
2-N-(2-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-2,4-diamine
CID 112904141
methyl 2-[[4-(3-acetylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905594
methyl 2-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112905194
4-N-(3-chloro-4-fluorophenyl)-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112904152
4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112904127
methyl 2-[[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19146268
methyl 2-[[2-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate
CID 112905761

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoate (CID 112904133) is methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccccc1Nc1nccc(Nc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoate?
The InChIKey is GNBPBHWNCPXRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O2/c1-26-17(25)12-4-2-3-5-15(12)23-18-21-9-8-16(24-18)22-11-6-7-14(20)13(19)10-11/h2-10H,1H3,(H2,21,22,23,24).
What are the key properties of methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoate?
methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoate has a molecular weight of 372.79 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112904133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).