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

C17H22N4O2 — CID 112855434

IUPACethyl 2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cc(NCC(C)C)ncn1
InChIInChI=1S/C17H22N4O2/c1-4-23-17(22)13-7-5-6-8-14(13)21-16-9-15(19-11-20-16)18-10-12(2)3/h5-9,11-12H,4,10H2,1-3H3,(H2,18,19,20,21)
InChIKeyZUNMUSLIBHSTAD-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.46
Rot. Bonds7

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

ethyl 2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112855434) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is ethyl 2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID112855434
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Nameethyl 2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cc(NCC(C)C)ncn1
InChIInChI=1S/C17H22N4O2/c1-4-23-17(22)13-7-5-6-8-14(13)21-16-9-15(19-11-20-16)18-10-12(2)3/h5-9,11-12H,4,10H2,1-3H3,(H2,18,19,20,21)
InChIKeyZUNMUSLIBHSTAD-UHFFFAOYSA-N
XLogP3.46
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866797
ethyl 2-[[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112908837
ethyl 2-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate
CID 112854860
ethyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109340941
ethyl 2-[[6-(diethylamino)pyrimidin-4-yl]amino]benzoate
CID 112863557
ethyl 2-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112867168
ethyl 2-[[5-(2-methylpropylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109151943
methyl 2-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 112855585
ethyl 2-[[6-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109357072
ethyl 2-[[6-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109339404
methyl 2-[[6-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112866294
ethyl 2-[[6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109355963

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]benzoate (CID 112855434) is ethyl 2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1cc(NCC(C)C)ncn1.
What is the InChIKey of ethyl 2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is ZUNMUSLIBHSTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-4-23-17(22)13-7-5-6-8-14(13)21-16-9-15(19-11-20-16)18-10-12(2)3/h5-9,11-12H,4,10H2,1-3H3,(H2,18,19,20,21).
What are the key properties of ethyl 2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]benzoate?
ethyl 2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 314.39 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112855434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).