methyl 3-hydroxy-9-iodo-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate

C14H14IN3O5 — CID 58101075

IUPACmethyl 3-hydroxy-9-iodo-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2c(I)cc(N3CCOCC3)cn2c(=O)c1O
InChIInChI=1S/C14H14IN3O5/c1-22-14(21)10-11(19)13(20)18-7-8(6-9(15)12(18)16-10)17-2-4-23-5-3-17/h6-7,19H,2-5H2,1H3
InChIKeySEZSLVWFIQQTFZ-UHFFFAOYSA-N
MW431.19 g/mol
LogP0.63
Rot. Bonds2

About methyl 3-hydroxy-9-iodo-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate

methyl 3-hydroxy-9-iodo-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate (PubChem CID 58101075) has the molecular formula C14H14IN3O5 and a molecular weight of 431.19 g/mol. Its IUPAC name is methyl 3-hydroxy-9-iodo-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-9-iodo-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate
PubChem CID58101075
Molecular FormulaC14H14IN3O5
Molecular Weight431.19 g/mol
Exact Mass431.00
IUPAC Namemethyl 3-hydroxy-9-iodo-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2c(I)cc(N3CCOCC3)cn2c(=O)c1O
InChIInChI=1S/C14H14IN3O5/c1-22-14(21)10-11(19)13(20)18-7-8(6-9(15)12(18)16-10)17-2-4-23-5-3-17/h6-7,19H,2-5H2,1H3
InChIKeySEZSLVWFIQQTFZ-UHFFFAOYSA-N
XLogP0.63
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.19
LogP ≤ 50.63
H-Bond Donors ≤ 51
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 3-hydroxy-9-iodo-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate?
The IUPAC name of methyl 3-hydroxy-9-iodo-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate (CID 58101075) is methyl 3-hydroxy-9-iodo-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-9-iodo-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 3-hydroxy-9-iodo-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate is COC(=O)c1nc2c(I)cc(N3CCOCC3)cn2c(=O)c1O.
What is the InChIKey of methyl 3-hydroxy-9-iodo-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate?
The InChIKey is SEZSLVWFIQQTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14IN3O5/c1-22-14(21)10-11(19)13(20)18-7-8(6-9(15)12(18)16-10)17-2-4-23-5-3-17/h6-7,19H,2-5H2,1H3.
What are the key properties of methyl 3-hydroxy-9-iodo-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate?
methyl 3-hydroxy-9-iodo-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate has a molecular weight of 431.19 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-9-iodo-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 58101075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).