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

C17H22N4O2 — CID 112863541

IUPACethyl 4-[[6-(diethylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(N(CC)CC)ncn2)cc1
InChIInChI=1S/C17H22N4O2/c1-4-21(5-2)16-11-15(18-12-19-16)20-14-9-7-13(8-10-14)17(22)23-6-3/h7-12H,4-6H2,1-3H3,(H,18,19,20)
InChIKeyPAGDWCLJPDVDNJ-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.24
Rot. Bonds7

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

ethyl 4-[[6-(diethylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112863541) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is ethyl 4-[[6-(diethylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-(diethylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID112863541
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Nameethyl 4-[[6-(diethylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(N(CC)CC)ncn2)cc1
InChIInChI=1S/C17H22N4O2/c1-4-21(5-2)16-11-15(18-12-19-16)20-14-9-7-13(8-10-14)17(22)23-6-3/h7-12H,4-6H2,1-3H3,(H,18,19,20)
InChIKeyPAGDWCLJPDVDNJ-UHFFFAOYSA-N
XLogP3.24
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoate
CID 122281743
methyl 4-[[6-(dipropylamino)pyrimidin-4-yl]amino]benzoate
CID 112864531
ethyl 2-[[6-(diethylamino)pyrimidin-4-yl]amino]benzoate
CID 112863557
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-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865962
ethyl 4-[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112866544
ethyl 4-[(6-anilinopyrimidine-4-carbonyl)amino]benzoate
CID 109355772
1-[4-[[6-(dipropylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112864526
ethyl 4-[[6-(2-methoxyethylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109343078
ethyl 4-[(5-amino-4-methyl-2-pyridinyl)amino]benzoate
CID 82061056
ethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860310

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(diethylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[6-(diethylamino)pyrimidin-4-yl]amino]benzoate (CID 112863541) is ethyl 4-[[6-(diethylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-(diethylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-(diethylamino)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2cc(N(CC)CC)ncn2)cc1.
What is the InChIKey of ethyl 4-[[6-(diethylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is PAGDWCLJPDVDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-4-21(5-2)16-11-15(18-12-19-16)20-14-9-7-13(8-10-14)17(22)23-6-3/h7-12H,4-6H2,1-3H3,(H,18,19,20).
What are the key properties of ethyl 4-[[6-(diethylamino)pyrimidin-4-yl]amino]benzoate?
ethyl 4-[[6-(diethylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 314.39 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(diethylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112863541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).