3-acetyloxy-6-methyl-7-(4-methylpiperazin-1-yl)-4-oxo-9-(2-oxo-1,3-oxazinan-3-yl)pyrido[1,2-a]pyrimidine-2-carboxylic acid

C21H25N5O7 — CID 66668161

IUPAC3-acetyloxy-6-methyl-7-(4-methylpiperazin-1-yl)-4-oxo-9-(2-oxo-1,3-oxazinan-3-yl)pyrido[1,2-a]pyrimidine-2-carboxylic acid
SMILESCC(=O)Oc1c(C(=O)O)nc2c(N3CCCOC3=O)cc(N3CCN(C)CC3)c(C)n2c1=O
InChIInChI=1S/C21H25N5O7/c1-12-14(24-8-6-23(3)7-9-24)11-15(25-5-4-10-32-21(25)31)18-22-16(20(29)30)17(33-13(2)27)19(28)26(12)18/h11H,4-10H2,1-3H3,(H,29,30)
InChIKeyNCRNJOHZRCQTCH-UHFFFAOYSA-N
MW459.46 g/mol
LogP0.72
Rot. Bonds4

About 3-acetyloxy-6-methyl-7-(4-methylpiperazin-1-yl)-4-oxo-9-(2-oxo-1,3-oxazinan-3-yl)pyrido[1,2-a]pyrimidine-2-carboxylic acid

3-acetyloxy-6-methyl-7-(4-methylpiperazin-1-yl)-4-oxo-9-(2-oxo-1,3-oxazinan-3-yl)pyrido[1,2-a]pyrimidine-2-carboxylic acid (PubChem CID 66668161) has the molecular formula C21H25N5O7 and a molecular weight of 459.46 g/mol. Its IUPAC name is 3-acetyloxy-6-methyl-7-(4-methylpiperazin-1-yl)-4-oxo-9-(2-oxo-1,3-oxazinan-3-yl)pyrido[1,2-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name3-acetyloxy-6-methyl-7-(4-methylpiperazin-1-yl)-4-oxo-9-(2-oxo-1,3-oxazinan-3-yl)pyrido[1,2-a]pyrimidine-2-carboxylic acid
PubChem CID66668161
Molecular FormulaC21H25N5O7
Molecular Weight459.46 g/mol
Exact Mass459.18
IUPAC Name3-acetyloxy-6-methyl-7-(4-methylpiperazin-1-yl)-4-oxo-9-(2-oxo-1,3-oxazinan-3-yl)pyrido[1,2-a]pyrimidine-2-carboxylic acid
SMILESCC(=O)Oc1c(C(=O)O)nc2c(N3CCCOC3=O)cc(N3CCN(C)CC3)c(C)n2c1=O
InChIInChI=1S/C21H25N5O7/c1-12-14(24-8-6-23(3)7-9-24)11-15(25-5-4-10-32-21(25)31)18-22-16(20(29)30)17(33-13(2)27)19(28)26(12)18/h11H,4-10H2,1-3H3,(H,29,30)
InChIKeyNCRNJOHZRCQTCH-UHFFFAOYSA-N
XLogP0.72
TPSA133.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-acetyloxy-6-methyl-7-(4-methylpiperazin-1-yl)-4-oxo-9-(2-oxo-1,3-oxazinan-3-yl)pyrido[1,2-a]pyrimidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-6-methyl-7-(4-methylpiperazin-1-yl)-4-oxo-9-(2-oxo-1,3-oxazinan-3-yl)pyrido[1,2-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 3-acetyloxy-6-methyl-7-(4-methylpiperazin-1-yl)-4-oxo-9-(2-oxo-1,3-oxazinan-3-yl)pyrido[1,2-a]pyrimidine-2-carboxylic acid (CID 66668161) is 3-acetyloxy-6-methyl-7-(4-methylpiperazin-1-yl)-4-oxo-9-(2-oxo-1,3-oxazinan-3-yl)pyrido[1,2-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 3-acetyloxy-6-methyl-7-(4-methylpiperazin-1-yl)-4-oxo-9-(2-oxo-1,3-oxazinan-3-yl)pyrido[1,2-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 3-acetyloxy-6-methyl-7-(4-methylpiperazin-1-yl)-4-oxo-9-(2-oxo-1,3-oxazinan-3-yl)pyrido[1,2-a]pyrimidine-2-carboxylic acid is CC(=O)Oc1c(C(=O)O)nc2c(N3CCCOC3=O)cc(N3CCN(C)CC3)c(C)n2c1=O.
What is the InChIKey of 3-acetyloxy-6-methyl-7-(4-methylpiperazin-1-yl)-4-oxo-9-(2-oxo-1,3-oxazinan-3-yl)pyrido[1,2-a]pyrimidine-2-carboxylic acid?
The InChIKey is NCRNJOHZRCQTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O7/c1-12-14(24-8-6-23(3)7-9-24)11-15(25-5-4-10-32-21(25)31)18-22-16(20(29)30)17(33-13(2)27)19(28)26(12)18/h11H,4-10H2,1-3H3,(H,29,30).
What are the key properties of 3-acetyloxy-6-methyl-7-(4-methylpiperazin-1-yl)-4-oxo-9-(2-oxo-1,3-oxazinan-3-yl)pyrido[1,2-a]pyrimidine-2-carboxylic acid?
3-acetyloxy-6-methyl-7-(4-methylpiperazin-1-yl)-4-oxo-9-(2-oxo-1,3-oxazinan-3-yl)pyrido[1,2-a]pyrimidine-2-carboxylic acid has a molecular weight of 459.46 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-6-methyl-7-(4-methylpiperazin-1-yl)-4-oxo-9-(2-oxo-1,3-oxazinan-3-yl)pyrido[1,2-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 66668161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).