ethyl 2-[(2-ethyl-9-fluoro-3-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoate

C17H22FN3O4 — CID 163780970

IUPACethyl 2-[(2-ethyl-9-fluoro-3-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Nc1cc(F)c2nc(CC)c(OC)c(=O)n2c1
InChIInChI=1S/C17H22FN3O4/c1-6-12-13(24-5)15(22)21-9-10(8-11(18)14(21)19-12)20-17(3,4)16(23)25-7-2/h8-9,20H,6-7H2,1-5H3
InChIKeyMOOBLVLMBHUHFE-UHFFFAOYSA-N
MW351.38 g/mol
LogP2.16
Rot. Bonds6

About ethyl 2-[(2-ethyl-9-fluoro-3-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoate

ethyl 2-[(2-ethyl-9-fluoro-3-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoate (PubChem CID 163780970) has the molecular formula C17H22FN3O4 and a molecular weight of 351.38 g/mol. Its IUPAC name is ethyl 2-[(2-ethyl-9-fluoro-3-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(2-ethyl-9-fluoro-3-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoate
PubChem CID163780970
Molecular FormulaC17H22FN3O4
Molecular Weight351.38 g/mol
Exact Mass351.16
IUPAC Nameethyl 2-[(2-ethyl-9-fluoro-3-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Nc1cc(F)c2nc(CC)c(OC)c(=O)n2c1
InChIInChI=1S/C17H22FN3O4/c1-6-12-13(24-5)15(22)21-9-10(8-11(18)14(21)19-12)20-17(3,4)16(23)25-7-2/h8-9,20H,6-7H2,1-5H3
InChIKeyMOOBLVLMBHUHFE-UHFFFAOYSA-N
XLogP2.16
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-ethyl-9-fluoro-3-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoate?
The IUPAC name of ethyl 2-[(2-ethyl-9-fluoro-3-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoate (CID 163780970) is ethyl 2-[(2-ethyl-9-fluoro-3-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[(2-ethyl-9-fluoro-3-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[(2-ethyl-9-fluoro-3-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoate is CCOC(=O)C(C)(C)Nc1cc(F)c2nc(CC)c(OC)c(=O)n2c1.
What is the InChIKey of ethyl 2-[(2-ethyl-9-fluoro-3-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoate?
The InChIKey is MOOBLVLMBHUHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O4/c1-6-12-13(24-5)15(22)21-9-10(8-11(18)14(21)19-12)20-17(3,4)16(23)25-7-2/h8-9,20H,6-7H2,1-5H3.
What are the key properties of ethyl 2-[(2-ethyl-9-fluoro-3-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoate?
ethyl 2-[(2-ethyl-9-fluoro-3-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoate has a molecular weight of 351.38 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-ethyl-9-fluoro-3-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoate is sourced from PubChem (CID 163780970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).