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

C23H22N2O5 — CID 8565907

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)OCc2cc(=O)n3cc(C)ccc3n2)cc1OC
InChIInChI=1S/C23H22N2O5/c1-4-11-29-19-8-6-17(12-20(19)28-3)7-10-23(27)30-15-18-13-22(26)25-14-16(2)5-9-21(25)24-18/h4-10,12-14H,1,11,15H2,2-3H3/b10-7+
InChIKeyWGJRJUDAZJQPAR-JXMROGBWSA-N
MW406.44 g/mol
LogP3.33
Rot. Bonds8

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

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate (PubChem CID 8565907) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
PubChem CID8565907
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)OCc2cc(=O)n3cc(C)ccc3n2)cc1OC
InChIInChI=1S/C23H22N2O5/c1-4-11-29-19-8-6-17(12-20(19)28-3)7-10-23(27)30-15-18-13-22(26)25-14-16(2)5-9-21(25)24-18/h4-10,12-14H,1,11,15H2,2-3H3/b10-7+
InChIKeyWGJRJUDAZJQPAR-JXMROGBWSA-N
XLogP3.33
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 8536051
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7542701
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 7549381
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methoxy-4-prop-2-enoxybenzoate
CID 55460240
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-methoxyphenoxy)propanoate
CID 42915178
(3-fluoro-4-methoxyphenyl)methyl (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 7680810
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736337
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667188
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-aminobenzoate
CID 7494667
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate
CID 7680739
2-[(Z)-1-chloro-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 9032368
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 42900615

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate (CID 8565907) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate is C=CCOc1ccc(/C=C/C(=O)OCc2cc(=O)n3cc(C)ccc3n2)cc1OC.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate?
The InChIKey is WGJRJUDAZJQPAR-JXMROGBWSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-4-11-29-19-8-6-17(12-20(19)28-3)7-10-23(27)30-15-18-13-22(26)25-14-16(2)5-9-21(25)24-18/h4-10,12-14H,1,11,15H2,2-3H3/b10-7+.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate has a molecular weight of 406.44 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8565907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).