methyl 9-[[ethoxy(hydroxy)methyl]amino]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate

C17H22N4O7 — CID 123843624

IUPACmethyl 9-[[ethoxy(hydroxy)methyl]amino]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate
SMILESCCOC(O)Nc1cc(N2CCOCC2)cn2c(=O)c(O)c(C(=O)OC)nc12
InChIInChI=1S/C17H22N4O7/c1-3-28-17(25)18-11-8-10(20-4-6-27-7-5-20)9-21-14(11)19-12(16(24)26-2)13(22)15(21)23/h8-9,17-18,22,25H,3-7H2,1-2H3
InChIKeyLXMZXRKAMUEZNE-UHFFFAOYSA-N
MW394.38 g/mol
LogP-0.25
Rot. Bonds6

About methyl 9-[[ethoxy(hydroxy)methyl]amino]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate

methyl 9-[[ethoxy(hydroxy)methyl]amino]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate (PubChem CID 123843624) has the molecular formula C17H22N4O7 and a molecular weight of 394.38 g/mol. Its IUPAC name is methyl 9-[[ethoxy(hydroxy)methyl]amino]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 9-[[ethoxy(hydroxy)methyl]amino]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate
PubChem CID123843624
Molecular FormulaC17H22N4O7
Molecular Weight394.38 g/mol
Exact Mass394.15
IUPAC Namemethyl 9-[[ethoxy(hydroxy)methyl]amino]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate
SMILESCCOC(O)Nc1cc(N2CCOCC2)cn2c(=O)c(O)c(C(=O)OC)nc12
InChIInChI=1S/C17H22N4O7/c1-3-28-17(25)18-11-8-10(20-4-6-27-7-5-20)9-21-14(11)19-12(16(24)26-2)13(22)15(21)23/h8-9,17-18,22,25H,3-7H2,1-2H3
InChIKeyLXMZXRKAMUEZNE-UHFFFAOYSA-N
XLogP-0.25
TPSA134.86 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.38
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 9-[[ethoxy(hydroxy)methyl]amino]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate?
The IUPAC name of methyl 9-[[ethoxy(hydroxy)methyl]amino]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate (CID 123843624) is methyl 9-[[ethoxy(hydroxy)methyl]amino]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 9-[[ethoxy(hydroxy)methyl]amino]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 9-[[ethoxy(hydroxy)methyl]amino]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate is CCOC(O)Nc1cc(N2CCOCC2)cn2c(=O)c(O)c(C(=O)OC)nc12.
What is the InChIKey of methyl 9-[[ethoxy(hydroxy)methyl]amino]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate?
The InChIKey is LXMZXRKAMUEZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O7/c1-3-28-17(25)18-11-8-10(20-4-6-27-7-5-20)9-21-14(11)19-12(16(24)26-2)13(22)15(21)23/h8-9,17-18,22,25H,3-7H2,1-2H3.
What are the key properties of methyl 9-[[ethoxy(hydroxy)methyl]amino]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate?
methyl 9-[[ethoxy(hydroxy)methyl]amino]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate has a molecular weight of 394.38 g/mol, XLogP of -0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[[ethoxy(hydroxy)methyl]amino]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 123843624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).