ethyl 4-[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]benzoate

C21H22N4O4 — CID 112866544

IUPACethyl 4-[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(Nc3ccc(OC)c(OC)c3)ncn2)cc1
InChIInChI=1S/C21H22N4O4/c1-4-29-21(26)14-5-7-15(8-6-14)24-19-12-20(23-13-22-19)25-16-9-10-17(27-2)18(11-16)28-3/h5-13H,4H2,1-3H3,(H2,22,23,24,25)
InChIKeyKBUVUPMGYJNRGV-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.16
Rot. Bonds8

About ethyl 4-[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]benzoate

ethyl 4-[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112866544) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is ethyl 4-[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID112866544
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Nameethyl 4-[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(Nc3ccc(OC)c(OC)c3)ncn2)cc1
InChIInChI=1S/C21H22N4O4/c1-4-29-21(26)14-5-7-15(8-6-14)24-19-12-20(23-13-22-19)25-16-9-10-17(27-2)18(11-16)28-3/h5-13H,4H2,1-3H3,(H2,22,23,24,25)
InChIKeyKBUVUPMGYJNRGV-UHFFFAOYSA-N
XLogP4.16
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoate
CID 122281743
ethyl 4-[[6-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860170
ethyl 4-[[6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865962
ethyl 4-[[6-(2-hydroxyethylamino)pyrimidin-4-yl]amino]benzoate
CID 53259305
ethyl 4-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112867089
ethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860310
methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866836
ethyl 4-[[6-(diethylamino)pyrimidin-4-yl]amino]benzoate
CID 112863541
ethyl 4-[[3-(3,4-dimethoxyanilino)-3-oxopropanoyl]amino]benzoate
CID 108956010
ethyl 4-[[6-(2-methoxyethylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109343078
4-N-(3,4-dimethoxyphenyl)-6-N-methylpyrimidine-4,6-diamine
CID 80759827
ethyl 4-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112860689

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]benzoate (CID 112866544) is ethyl 4-[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2cc(Nc3ccc(OC)c(OC)c3)ncn2)cc1.
What is the InChIKey of ethyl 4-[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is KBUVUPMGYJNRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-4-29-21(26)14-5-7-15(8-6-14)24-19-12-20(23-13-22-19)25-16-9-10-17(27-2)18(11-16)28-3/h5-13H,4H2,1-3H3,(H2,22,23,24,25).
What are the key properties of ethyl 4-[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]benzoate?
ethyl 4-[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 394.43 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112866544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).