ethyl 3-[[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]amino]butanoate

C17H22N4O2 — CID 56870453

IUPACethyl 3-[[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]amino]butanoate
SMILESCCOC(=O)CC(C)Nc1nccc(-c2ccc(C)nc2C)n1
InChIInChI=1S/C17H22N4O2/c1-5-23-16(22)10-12(3)20-17-18-9-8-15(21-17)14-7-6-11(2)19-13(14)4/h6-9,12H,5,10H2,1-4H3,(H,18,20,21)
InChIKeyCXGQFRPOKUCNRU-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.91
Rot. Bonds6

About ethyl 3-[[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]amino]butanoate

ethyl 3-[[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]amino]butanoate (PubChem CID 56870453) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is ethyl 3-[[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]amino]butanoate.

Molecular Properties

Compound Nameethyl 3-[[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]amino]butanoate
PubChem CID56870453
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Nameethyl 3-[[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]amino]butanoate
SMILESCCOC(=O)CC(C)Nc1nccc(-c2ccc(C)nc2C)n1
InChIInChI=1S/C17H22N4O2/c1-5-23-16(22)10-12(3)20-17-18-9-8-15(21-17)14-7-6-11(2)19-13(14)4/h6-9,12H,5,10H2,1-4H3,(H,18,20,21)
InChIKeyCXGQFRPOKUCNRU-UHFFFAOYSA-N
XLogP2.91
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]amino]butanoate?
The IUPAC name of ethyl 3-[[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]amino]butanoate (CID 56870453) is ethyl 3-[[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]amino]butanoate.
What is the SMILES notation for ethyl 3-[[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]amino]butanoate?
The canonical SMILES for ethyl 3-[[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]amino]butanoate is CCOC(=O)CC(C)Nc1nccc(-c2ccc(C)nc2C)n1.
What is the InChIKey of ethyl 3-[[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]amino]butanoate?
The InChIKey is CXGQFRPOKUCNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-5-23-16(22)10-12(3)20-17-18-9-8-15(21-17)14-7-6-11(2)19-13(14)4/h6-9,12H,5,10H2,1-4H3,(H,18,20,21).
What are the key properties of ethyl 3-[[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]amino]butanoate?
ethyl 3-[[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]amino]butanoate has a molecular weight of 314.39 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]amino]butanoate is sourced from PubChem (CID 56870453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).