ethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate

C21H22N4O3 — CID 112860310

IUPACethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(NCc3ccc(OC)cc3)ncn2)cc1
InChIInChI=1S/C21H22N4O3/c1-3-28-21(26)16-6-8-17(9-7-16)25-20-12-19(23-14-24-20)22-13-15-4-10-18(27-2)11-5-15/h4-12,14H,3,13H2,1-2H3,(H2,22,23,24,25)
InChIKeyWVZPZNMJBABYLI-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.02
Rot. Bonds8

About ethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate

ethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate (PubChem CID 112860310) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is ethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
PubChem CID112860310
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Nameethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(NCc3ccc(OC)cc3)ncn2)cc1
InChIInChI=1S/C21H22N4O3/c1-3-28-21(26)16-6-8-17(9-7-16)25-20-12-19(23-14-24-20)22-13-15-4-10-18(27-2)11-5-15/h4-12,14H,3,13H2,1-2H3,(H2,22,23,24,25)
InChIKeyWVZPZNMJBABYLI-UHFFFAOYSA-N
XLogP4.02
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860293
ethyl 4-[[6-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860170
ethyl 4-[[3-[(4-methoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112951285
methyl 4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860028
ethyl 4-[[6-(2-hydroxyethylamino)pyrimidin-4-yl]amino]benzoate
CID 53259305
ethyl 4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112872020
ethyl 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoate
CID 122281743
ethyl 4-[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112866544
ethyl 4-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112860689
methyl 4-chloro-3-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860294
ethyl 4-[[6-[(4-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109347370
ethyl 4-[[4-[(4-methoxyphenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 46283329

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate (CID 112860310) is ethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2cc(NCc3ccc(OC)cc3)ncn2)cc1.
What is the InChIKey of ethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is WVZPZNMJBABYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-3-28-21(26)16-6-8-17(9-7-16)25-20-12-19(23-14-24-20)22-13-15-4-10-18(27-2)11-5-15/h4-12,14H,3,13H2,1-2H3,(H2,22,23,24,25).
What are the key properties of ethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
ethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 378.43 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112860310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).