(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate

C22H21BrN4O6S — CID 3643231

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCc3cc(=O)n4cc(Br)ccc4n3)c2)CC1
InChIInChI=1S/C22H21BrN4O6S/c1-15(28)25-7-9-26(10-8-25)34(31,32)19-4-2-3-16(11-19)22(30)33-14-18-12-21(29)27-13-17(23)5-6-20(27)24-18/h2-6,11-13H,7-10,14H2,1H3
InChIKeyBZIYRKIQKDWTQH-UHFFFAOYSA-N
MW549.40 g/mol
LogP1.67
Rot. Bonds5

About (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 3643231) has the molecular formula C22H21BrN4O6S and a molecular weight of 549.40 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
PubChem CID3643231
Molecular FormulaC22H21BrN4O6S
Molecular Weight549.40 g/mol
Exact Mass548.04
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCc3cc(=O)n4cc(Br)ccc4n3)c2)CC1
InChIInChI=1S/C22H21BrN4O6S/c1-15(28)25-7-9-26(10-8-25)34(31,32)19-4-2-3-16(11-19)22(30)33-14-18-12-21(29)27-13-17(23)5-6-20(27)24-18/h2-6,11-13H,7-10,14H2,1H3
InChIKeyBZIYRKIQKDWTQH-UHFFFAOYSA-N
XLogP1.67
TPSA118.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.40
LogP ≤ 51.67
H-Bond Donors ≤ 50
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 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate (CID 3643231) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate is CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCc3cc(=O)n4cc(Br)ccc4n3)c2)CC1.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is BZIYRKIQKDWTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O6S/c1-15(28)25-7-9-26(10-8-25)34(31,32)19-4-2-3-16(11-19)22(30)33-14-18-12-21(29)27-13-17(23)5-6-20(27)24-18/h2-6,11-13H,7-10,14H2,1H3.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 549.40 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 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 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 3643231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).