(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-sulfamoylbenzoate

C18H17N3O6S — CID 7550566

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)OCc1cc(=O)n2cc(C)ccc2n1
InChIInChI=1S/C18H17N3O6S/c1-11-3-6-16-20-12(7-17(22)21(16)9-11)10-27-18(23)14-8-13(28(19,24)25)4-5-15(14)26-2/h3-9H,10H2,1-2H3,(H2,19,24,25)
InChIKeyAGZGQVPRTDTXLD-UHFFFAOYSA-N
MW403.42 g/mol
LogP1.02
Rot. Bonds5

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-sulfamoylbenzoate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-sulfamoylbenzoate (PubChem CID 7550566) has the molecular formula C18H17N3O6S and a molecular weight of 403.42 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-sulfamoylbenzoate
PubChem CID7550566
Molecular FormulaC18H17N3O6S
Molecular Weight403.42 g/mol
Exact Mass403.08
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)OCc1cc(=O)n2cc(C)ccc2n1
InChIInChI=1S/C18H17N3O6S/c1-11-3-6-16-20-12(7-17(22)21(16)9-11)10-27-18(23)14-8-13(28(19,24)25)4-5-15(14)26-2/h3-9H,10H2,1-2H3,(H2,19,24,25)
InChIKeyAGZGQVPRTDTXLD-UHFFFAOYSA-N
XLogP1.02
TPSA130.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,5-dimethylthiophene-3-carboxylate
CID 8878188
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-aminobenzoate
CID 7494667
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,5-dichlorobenzoate
CID 7679283
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(methoxymethyl)benzoate
CID 7680253
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-3-methylbenzoate
CID 7679547
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,4-difluorobenzoate
CID 7542386
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-nitrobenzoate
CID 45352497
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chloro-2-fluorobenzoate
CID 8663992
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-amino-3,5-dichlorobenzoate
CID 7678735
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667188
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7542701
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate
CID 8569355

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-sulfamoylbenzoate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-sulfamoylbenzoate (CID 7550566) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-sulfamoylbenzoate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-sulfamoylbenzoate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-sulfamoylbenzoate is COc1ccc(S(N)(=O)=O)cc1C(=O)OCc1cc(=O)n2cc(C)ccc2n1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-sulfamoylbenzoate?
The InChIKey is AGZGQVPRTDTXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6S/c1-11-3-6-16-20-12(7-17(22)21(16)9-11)10-27-18(23)14-8-13(28(19,24)25)4-5-15(14)26-2/h3-9H,10H2,1-2H3,(H2,19,24,25).
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-sulfamoylbenzoate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-sulfamoylbenzoate has a molecular weight of 403.42 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 7550566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).