ethyl 4-[[6-(2-hydroxyethylamino)pyrimidin-4-yl]amino]benzoate

C15H18N4O3 — CID 53259305

IUPACethyl 4-[[6-(2-hydroxyethylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(NCCO)ncn2)cc1
InChIInChI=1S/C15H18N4O3/c1-2-22-15(21)11-3-5-12(6-4-11)19-14-9-13(16-7-8-20)17-10-18-14/h3-6,9-10,20H,2,7-8H2,1H3,(H2,16,17,18,19)
InChIKeyRDBGARCMTHUURW-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.80
Rot. Bonds7

About ethyl 4-[[6-(2-hydroxyethylamino)pyrimidin-4-yl]amino]benzoate

ethyl 4-[[6-(2-hydroxyethylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 53259305) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl 4-[[6-(2-hydroxyethylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-(2-hydroxyethylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID53259305
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Nameethyl 4-[[6-(2-hydroxyethylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(NCCO)ncn2)cc1
InChIInChI=1S/C15H18N4O3/c1-2-22-15(21)11-3-5-12(6-4-11)19-14-9-13(16-7-8-20)17-10-18-14/h3-6,9-10,20H,2,7-8H2,1H3,(H2,16,17,18,19)
InChIKeyRDBGARCMTHUURW-UHFFFAOYSA-N
XLogP1.80
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoate
CID 122281743
ethyl 4-[[6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865962
ethyl 4-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112867089
ethyl 4-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112860689
ethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860310
ethyl 4-[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112866544
ethyl 4-[[6-(2-methoxyethylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109343078
ethyl 4-[[6-(diethylamino)pyrimidin-4-yl]amino]benzoate
CID 112863541
ethyl 4-[[6-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860170
methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866836
ethyl 4-[(6-anilinopyrimidine-4-carbonyl)amino]benzoate
CID 109355772
ethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109339975

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(2-hydroxyethylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[6-(2-hydroxyethylamino)pyrimidin-4-yl]amino]benzoate (CID 53259305) is ethyl 4-[[6-(2-hydroxyethylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-(2-hydroxyethylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-(2-hydroxyethylamino)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2cc(NCCO)ncn2)cc1.
What is the InChIKey of ethyl 4-[[6-(2-hydroxyethylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is RDBGARCMTHUURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-2-22-15(21)11-3-5-12(6-4-11)19-14-9-13(16-7-8-20)17-10-18-14/h3-6,9-10,20H,2,7-8H2,1H3,(H2,16,17,18,19).
What are the key properties of ethyl 4-[[6-(2-hydroxyethylamino)pyrimidin-4-yl]amino]benzoate?
ethyl 4-[[6-(2-hydroxyethylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 302.33 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(2-hydroxyethylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 53259305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).