methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate

C20H18N4O4 — CID 112866836

IUPACmethyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(Nc3ccc(C(=O)OC)cc3)ncn2)cc1
InChIInChI=1S/C20H18N4O4/c1-27-19(25)13-3-7-15(8-4-13)23-17-11-18(22-12-21-17)24-16-9-5-14(6-10-16)20(26)28-2/h3-12H,1-2H3,(H2,21,22,23,24)
InChIKeyLTKNVWINGDHETP-UHFFFAOYSA-N
MW378.39 g/mol
LogP3.54
Rot. Bonds6

About methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate

methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112866836) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID112866836
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Namemethyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(Nc3ccc(C(=O)OC)cc3)ncn2)cc1
InChIInChI=1S/C20H18N4O4/c1-27-19(25)13-3-7-15(8-4-13)23-17-11-18(22-12-21-17)24-16-9-5-14(6-10-16)20(26)28-2/h3-12H,1-2H3,(H2,21,22,23,24)
InChIKeyLTKNVWINGDHETP-UHFFFAOYSA-N
XLogP3.54
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866670
methyl 4-[[6-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate
CID 112856307
methyl 4-[[6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866839
4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192985
methyl 4-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112866857
methyl 4-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865516
1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866665
methyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860293
methyl 4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860028
methyl 4-[[6-(dipropylamino)pyrimidin-4-yl]amino]benzoate
CID 112864531
methyl 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]benzoate
CID 112865845
methyl 4-[[6-(4-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109358901

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate (CID 112866836) is methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2cc(Nc3ccc(C(=O)OC)cc3)ncn2)cc1.
What is the InChIKey of methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is LTKNVWINGDHETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-27-19(25)13-3-7-15(8-4-13)23-17-11-18(22-12-21-17)24-16-9-5-14(6-10-16)20(26)28-2/h3-12H,1-2H3,(H2,21,22,23,24).
What are the key properties of methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate?
methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 378.39 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112866836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).