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

C20H17FN4O4 — CID 15604085

IUPACmethyl 4-[[5-fluoro-2-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncc(F)c(Nc3ccc(C(=O)OC)cc3)n2)cc1
InChIInChI=1S/C20H17FN4O4/c1-28-18(26)12-3-7-14(8-4-12)23-17-16(21)11-22-20(25-17)24-15-9-5-13(6-10-15)19(27)29-2/h3-11H,1-2H3,(H2,22,23,24,25)
InChIKeyUHXAQHBMTDBEHH-UHFFFAOYSA-N
MW396.38 g/mol
LogP3.68
Rot. Bonds6

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

methyl 4-[[5-fluoro-2-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 15604085) has the molecular formula C20H17FN4O4 and a molecular weight of 396.38 g/mol. Its IUPAC name is methyl 4-[[5-fluoro-2-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-fluoro-2-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID15604085
Molecular FormulaC20H17FN4O4
Molecular Weight396.38 g/mol
Exact Mass396.12
IUPAC Namemethyl 4-[[5-fluoro-2-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncc(F)c(Nc3ccc(C(=O)OC)cc3)n2)cc1
InChIInChI=1S/C20H17FN4O4/c1-28-18(26)12-3-7-14(8-4-12)23-17-16(21)11-22-20(25-17)24-15-9-5-13(6-10-15)19(27)29-2/h3-11H,1-2H3,(H2,22,23,24,25)
InChIKeyUHXAQHBMTDBEHH-UHFFFAOYSA-N
XLogP3.68
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-({4-[(2-Chlorophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid
CID 56587959
4-({4-[(2-Chlorophenyl)amino]-5-Fluoropyrimidin-2-Yl}amino)benzoic Acid
CID 56587966
Anthranilic acid, N-(2-anilino-4-pyrimidinyl)-
CID 55970
GW1100
CID 11692123
4,4'-(Pyrimidine-2,4-diyldiimino)dibenzoic acid
CID 779302
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 56
CID 5327902
4-({5-Bromo-4-[(4-methoxyphenyl)amino]pyrimidin-2-yl}amino)benzoic acid
CID 10321590
Bisanilinopyrimidine, 3n
CID 70702127
Bisanilinopyrimidine, 4a
CID 70702132
3-[6-[2-(2,4-Difluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid
CID 11717959
Stk008107
CID 694929
Ethyl 4-[(pyridin-2-ylcarbamothioyl)amino]benzoate
CID 769409

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-fluoro-2-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[5-fluoro-2-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate (CID 15604085) is methyl 4-[[5-fluoro-2-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-fluoro-2-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-fluoro-2-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2ncc(F)c(Nc3ccc(C(=O)OC)cc3)n2)cc1.
What is the InChIKey of methyl 4-[[5-fluoro-2-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is UHXAQHBMTDBEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O4/c1-28-18(26)12-3-7-14(8-4-12)23-17-16(21)11-22-20(25-17)24-15-9-5-13(6-10-15)19(27)29-2/h3-11H,1-2H3,(H2,22,23,24,25).
What are the key properties of methyl 4-[[5-fluoro-2-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate?
methyl 4-[[5-fluoro-2-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 396.38 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-fluoro-2-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 15604085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).