methyl 9-(ethoxycarbonylamino)-3-hydroxy-7-iodo-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate

C13H12IN3O6 — CID 59392923

IUPACmethyl 9-(ethoxycarbonylamino)-3-hydroxy-7-iodo-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)Nc1cc(I)cn2c(=O)c(O)c(C(=O)OC)nc12
InChIInChI=1S/C13H12IN3O6/c1-3-23-13(21)15-7-4-6(14)5-17-10(7)16-8(12(20)22-2)9(18)11(17)19/h4-5,18H,3H2,1-2H3,(H,15,21)
InChIKeyVQUYQRRZEZWCAT-UHFFFAOYSA-N
MW433.16 g/mol
LogP1.36
Rot. Bonds3

About methyl 9-(ethoxycarbonylamino)-3-hydroxy-7-iodo-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate

methyl 9-(ethoxycarbonylamino)-3-hydroxy-7-iodo-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate (PubChem CID 59392923) has the molecular formula C13H12IN3O6 and a molecular weight of 433.16 g/mol. Its IUPAC name is methyl 9-(ethoxycarbonylamino)-3-hydroxy-7-iodo-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 9-(ethoxycarbonylamino)-3-hydroxy-7-iodo-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate
PubChem CID59392923
Molecular FormulaC13H12IN3O6
Molecular Weight433.16 g/mol
Exact Mass432.98
IUPAC Namemethyl 9-(ethoxycarbonylamino)-3-hydroxy-7-iodo-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)Nc1cc(I)cn2c(=O)c(O)c(C(=O)OC)nc12
InChIInChI=1S/C13H12IN3O6/c1-3-23-13(21)15-7-4-6(14)5-17-10(7)16-8(12(20)22-2)9(18)11(17)19/h4-5,18H,3H2,1-2H3,(H,15,21)
InChIKeyVQUYQRRZEZWCAT-UHFFFAOYSA-N
XLogP1.36
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.16
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 9-(ethoxycarbonylamino)-3-hydroxy-7-iodo-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate?
The IUPAC name of methyl 9-(ethoxycarbonylamino)-3-hydroxy-7-iodo-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate (CID 59392923) is methyl 9-(ethoxycarbonylamino)-3-hydroxy-7-iodo-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 9-(ethoxycarbonylamino)-3-hydroxy-7-iodo-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 9-(ethoxycarbonylamino)-3-hydroxy-7-iodo-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate is CCOC(=O)Nc1cc(I)cn2c(=O)c(O)c(C(=O)OC)nc12.
What is the InChIKey of methyl 9-(ethoxycarbonylamino)-3-hydroxy-7-iodo-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate?
The InChIKey is VQUYQRRZEZWCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12IN3O6/c1-3-23-13(21)15-7-4-6(14)5-17-10(7)16-8(12(20)22-2)9(18)11(17)19/h4-5,18H,3H2,1-2H3,(H,15,21).
What are the key properties of methyl 9-(ethoxycarbonylamino)-3-hydroxy-7-iodo-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate?
methyl 9-(ethoxycarbonylamino)-3-hydroxy-7-iodo-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate has a molecular weight of 433.16 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(ethoxycarbonylamino)-3-hydroxy-7-iodo-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 59392923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).