ethyl 2-[[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate

C23H27N5O4 — CID 22541770

IUPACethyl 2-[[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(NCCc2ccc(OC)c(OC)c2)c1N
InChIInChI=1S/C23H27N5O4/c1-4-32-23(29)16-7-5-6-8-17(16)28-22-20(24)21(26-14-27-22)25-12-11-15-9-10-18(30-2)19(13-15)31-3/h5-10,13-14H,4,11-12,24H2,1-3H3,(H2,25,26,27,28)
InChIKeyGSVRDDFZWZMZMY-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.65
Rot. Bonds10

About ethyl 2-[[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate

ethyl 2-[[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate (PubChem CID 22541770) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is ethyl 2-[[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate
PubChem CID22541770
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Nameethyl 2-[[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(NCCc2ccc(OC)c(OC)c2)c1N
InChIInChI=1S/C23H27N5O4/c1-4-32-23(29)16-7-5-6-8-17(16)28-22-20(24)21(26-14-27-22)25-12-11-15-9-10-18(30-2)19(13-15)31-3/h5-10,13-14H,4,11-12,24H2,1-3H3,(H2,25,26,27,28)
InChIKeyGSVRDDFZWZMZMY-UHFFFAOYSA-N
XLogP3.65
TPSA120.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 2-[[5-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzoate
CID 19135337
ethyl 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 19147874
ethyl 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]benzoate
CID 13352291
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-methylquinolin-5-yl)pyrimidine-4,5,6-triamine
CID 22541782
ethyl 2-[[5-amino-6-(2-chloroanilino)pyrimidin-4-yl]amino]benzoate
CID 19147988
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-pyridin-4-ylpyrimidine-4,5,6-triamine
CID 22541569
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 22541698
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 22541634
ethyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 20924858
ethyl 2-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22546738
ethyl 2-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate
CID 19149867
ethyl 2-[[5-amino-6-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19153895

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate (CID 22541770) is ethyl 2-[[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1ncnc(NCCc2ccc(OC)c(OC)c2)c1N.
What is the InChIKey of ethyl 2-[[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is GSVRDDFZWZMZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-4-32-23(29)16-7-5-6-8-17(16)28-22-20(24)21(26-14-27-22)25-12-11-15-9-10-18(30-2)19(13-15)31-3/h5-10,13-14H,4,11-12,24H2,1-3H3,(H2,25,26,27,28).
What are the key properties of ethyl 2-[[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate?
ethyl 2-[[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 437.50 g/mol, XLogP of 3.65, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22541770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).