(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate

C22H20N2O6 — CID 8675022

IUPAC(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCc2cc(=O)n3c(C)cccc3n2)cc2c1OCCO2
InChIInChI=1S/C22H20N2O6/c1-14-4-3-5-19-23-16(12-20(25)24(14)19)13-30-21(26)7-6-15-10-17(27-2)22-18(11-15)28-8-9-29-22/h3-7,10-12H,8-9,13H2,1-2H3/b7-6+
InChIKeyVDTGWQGEFPRVSO-VOTSOKGWSA-N
MW408.41 g/mol
LogP2.54
Rot. Bonds5

About (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate

(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate (PubChem CID 8675022) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate.

Molecular Properties

Compound Name(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
PubChem CID8675022
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCc2cc(=O)n3c(C)cccc3n2)cc2c1OCCO2
InChIInChI=1S/C22H20N2O6/c1-14-4-3-5-19-23-16(12-20(25)24(14)19)13-30-21(26)7-6-15-10-17(27-2)22-18(11-15)28-8-9-29-22/h3-7,10-12H,8-9,13H2,1-2H3/b7-6+
InChIKeyVDTGWQGEFPRVSO-VOTSOKGWSA-N
XLogP2.54
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate with MolForge

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Related Compounds

(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675129
methyl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]benzoate
CID 8675349
(5-chloro-2-methoxyphenyl)methyl (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8992572
methyl 5-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate
CID 8675246
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675327
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8939762
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7542701
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675100
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 4962069
2-(4-ethoxyphenoxy)ethyl (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675251
[2-(naphthalen-2-ylamino)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675052
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067042

Frequently Asked Questions

What is the IUPAC name of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?
The IUPAC name of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate (CID 8675022) is (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate.
What is the SMILES notation for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?
The canonical SMILES for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate is COc1cc(/C=C/C(=O)OCc2cc(=O)n3c(C)cccc3n2)cc2c1OCCO2.
What is the InChIKey of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?
The InChIKey is VDTGWQGEFPRVSO-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-14-4-3-5-19-23-16(12-20(25)24(14)19)13-30-21(26)7-6-15-10-17(27-2)22-18(11-15)28-8-9-29-22/h3-7,10-12H,8-9,13H2,1-2H3/b7-6+.
What are the key properties of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate has a molecular weight of 408.41 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 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 (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate is sourced from PubChem (CID 8675022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).