(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]acetate

C19H17BrN4O6S — CID 2501993

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1
InChIInChI=1S/C19H17BrN4O6S/c1-12(25)22-14-3-5-16(6-4-14)31(28,29)21-9-19(27)30-11-15-8-18(26)24-10-13(20)2-7-17(24)23-15/h2-8,10,21H,9,11H2,1H3,(H,22,25)
InChIKeyNYDDJOJFLCYHIE-UHFFFAOYSA-N
MW509.34 g/mol
LogP1.44
Rot. Bonds7

About (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]acetate

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]acetate (PubChem CID 2501993) has the molecular formula C19H17BrN4O6S and a molecular weight of 509.34 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]acetate
PubChem CID2501993
Molecular FormulaC19H17BrN4O6S
Molecular Weight509.34 g/mol
Exact Mass508.01
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1
InChIInChI=1S/C19H17BrN4O6S/c1-12(25)22-14-3-5-16(6-4-14)31(28,29)21-9-19(27)30-11-15-8-18(26)24-10-13(20)2-7-17(24)23-15/h2-8,10,21H,9,11H2,1H3,(H,22,25)
InChIKeyNYDDJOJFLCYHIE-UHFFFAOYSA-N
XLogP1.44
TPSA135.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.34
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]acetate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]acetate (CID 2501993) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]acetate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]acetate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]acetate is CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]acetate?
The InChIKey is NYDDJOJFLCYHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O6S/c1-12(25)22-14-3-5-16(6-4-14)31(28,29)21-9-19(27)30-11-15-8-18(26)24-10-13(20)2-7-17(24)23-15/h2-8,10,21H,9,11H2,1H3,(H,22,25).
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]acetate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]acetate has a molecular weight of 509.34 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]acetate is sourced from PubChem (CID 2501993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).