(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate

C21H22N4O6S — CID 42915856

IUPAC(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCc2cc(=O)n3c(C)cccc3n2)cc1
InChIInChI=1S/C21H22N4O6S/c1-14-4-3-5-19-24-17(12-20(27)25(14)19)13-31-21(28)10-11-22-32(29,30)18-8-6-16(7-9-18)23-15(2)26/h3-9,12,22H,10-11,13H2,1-2H3,(H,23,26)
InChIKeyBZAFOOBKBWCAHW-UHFFFAOYSA-N
MW458.50 g/mol
LogP1.37
Rot. Bonds8

About (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate

(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate (PubChem CID 42915856) has the molecular formula C21H22N4O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate
PubChem CID42915856
Molecular FormulaC21H22N4O6S
Molecular Weight458.50 g/mol
Exact Mass458.13
IUPAC Name(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCc2cc(=O)n3c(C)cccc3n2)cc1
InChIInChI=1S/C21H22N4O6S/c1-14-4-3-5-19-24-17(12-20(27)25(14)19)13-31-21(28)10-11-22-32(29,30)18-8-6-16(7-9-18)23-15(2)26/h3-9,12,22H,10-11,13H2,1-2H3,(H,23,26)
InChIKeyBZAFOOBKBWCAHW-UHFFFAOYSA-N
XLogP1.37
TPSA135.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562397
(3-carbamoylphenyl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 55634611
(3-ethyl-1,2,4-oxadiazol-5-yl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 55539361
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 55556510
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 30441665
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-phenylbenzoyl)amino]acetate
CID 55358036
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065322
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 7870395
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55466411
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921299
[2-oxo-2-(propylamino)ethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 7870402
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 55510774

Frequently Asked Questions

What is the IUPAC name of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate?
The IUPAC name of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate (CID 42915856) is (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate.
What is the SMILES notation for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate?
The canonical SMILES for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate is CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCc2cc(=O)n3c(C)cccc3n2)cc1.
What is the InChIKey of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate?
The InChIKey is BZAFOOBKBWCAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6S/c1-14-4-3-5-19-24-17(12-20(27)25(14)19)13-31-21(28)10-11-22-32(29,30)18-8-6-16(7-9-18)23-15(2)26/h3-9,12,22H,10-11,13H2,1-2H3,(H,23,26).
What are the key properties of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate?
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate has a molecular weight of 458.50 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 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-[(4-acetamidophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 42915856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).