(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate

C22H18N2O6S — CID 55466411

IUPAC(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
SMILESCc1cccc2nc(COC(=O)c3occc3CS(=O)(=O)c3ccccc3)cc(=O)n12
InChIInChI=1S/C22H18N2O6S/c1-15-6-5-9-19-23-17(12-20(25)24(15)19)13-30-22(26)21-16(10-11-29-21)14-31(27,28)18-7-3-2-4-8-18/h2-12H,13-14H2,1H3
InChIKeyLKVLDGAGBXNJJH-UHFFFAOYSA-N
MW438.46 g/mol
LogP2.93
Rot. Bonds6

About (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate

(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate (PubChem CID 55466411) has the molecular formula C22H18N2O6S and a molecular weight of 438.46 g/mol. Its IUPAC name is (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Name(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
PubChem CID55466411
Molecular FormulaC22H18N2O6S
Molecular Weight438.46 g/mol
Exact Mass438.09
IUPAC Name(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
SMILESCc1cccc2nc(COC(=O)c3occc3CS(=O)(=O)c3ccccc3)cc(=O)n12
InChIInChI=1S/C22H18N2O6S/c1-15-6-5-9-19-23-17(12-20(25)24(15)19)13-30-22(26)21-16(10-11-29-21)14-31(27,28)18-7-3-2-4-8-18/h2-12H,13-14H2,1H3
InChIKeyLKVLDGAGBXNJJH-UHFFFAOYSA-N
XLogP2.93
TPSA107.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55466832
ethyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 35726189
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methylsulfonylmethyl)benzoate
CID 8836522
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methyl-6-phenylpyridine-3-carboxylate
CID 46648581
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55562324
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 55355841
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 55463077
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 30908293
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(2-bromophenyl)methoxy]benzoate
CID 43023310
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55466227
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-acetamido-4,5-dimethoxybenzoate
CID 55356459
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 46426168

Frequently Asked Questions

What is the IUPAC name of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The IUPAC name of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate (CID 55466411) is (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate.
What is the SMILES notation for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The canonical SMILES for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate is Cc1cccc2nc(COC(=O)c3occc3CS(=O)(=O)c3ccccc3)cc(=O)n12.
What is the InChIKey of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The InChIKey is LKVLDGAGBXNJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6S/c1-15-6-5-9-19-23-17(12-20(25)24(15)19)13-30-22(26)21-16(10-11-29-21)14-31(27,28)18-7-3-2-4-8-18/h2-12H,13-14H2,1H3.
What are the key properties of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate?
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate has a molecular weight of 438.46 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate is sourced from PubChem (CID 55466411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).