(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-acetamido-4,5-dimethoxybenzoate

C21H21N3O6 — CID 55356459

IUPAC(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-acetamido-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(C)=O)c(C(=O)OCc2cc(=O)n3c(C)cccc3n2)cc1OC
InChIInChI=1S/C21H21N3O6/c1-12-6-5-7-19-23-14(8-20(26)24(12)19)11-30-21(27)15-9-17(28-3)18(29-4)10-16(15)22-13(2)25/h5-10H,11H2,1-4H3,(H,22,25)
InChIKeyOFJYRIRAYCGEOG-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.34
Rot. Bonds6

About (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-acetamido-4,5-dimethoxybenzoate

(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-acetamido-4,5-dimethoxybenzoate (PubChem CID 55356459) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-acetamido-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-acetamido-4,5-dimethoxybenzoate
PubChem CID55356459
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-acetamido-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(C)=O)c(C(=O)OCc2cc(=O)n3c(C)cccc3n2)cc1OC
InChIInChI=1S/C21H21N3O6/c1-12-6-5-7-19-23-14(8-20(26)24(12)19)11-30-21(27)15-9-17(28-3)18(29-4)10-16(15)22-13(2)25/h5-10H,11H2,1-4H3,(H,22,25)
InChIKeyOFJYRIRAYCGEOG-UHFFFAOYSA-N
XLogP2.34
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(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-[(2-bromophenyl)methoxy]benzoate
CID 43023310
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 46805830
(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 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 42915856
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 46805264
[2-(2-methoxyanilino)-2-oxoethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-propylazanium
CID 8678751
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-acetamido-4,5-dimethoxybenzoate
CID 55311287
(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-bromo-3-nitrobenzoate
CID 55356270
(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-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562397

Frequently Asked Questions

What is the IUPAC name of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-acetamido-4,5-dimethoxybenzoate?
The IUPAC name of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-acetamido-4,5-dimethoxybenzoate (CID 55356459) is (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-acetamido-4,5-dimethoxybenzoate.
What is the SMILES notation for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-acetamido-4,5-dimethoxybenzoate?
The canonical SMILES for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-acetamido-4,5-dimethoxybenzoate is COc1cc(NC(C)=O)c(C(=O)OCc2cc(=O)n3c(C)cccc3n2)cc1OC.
What is the InChIKey of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-acetamido-4,5-dimethoxybenzoate?
The InChIKey is OFJYRIRAYCGEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-12-6-5-7-19-23-14(8-20(26)24(12)19)11-30-21(27)15-9-17(28-3)18(29-4)10-16(15)22-13(2)25/h5-10H,11H2,1-4H3,(H,22,25).
What are the key properties of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-acetamido-4,5-dimethoxybenzoate?
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-acetamido-4,5-dimethoxybenzoate has a molecular weight of 411.41 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 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 2-acetamido-4,5-dimethoxybenzoate is sourced from PubChem (CID 55356459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).