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

C24H26N2O5 — CID 7549381

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(/C=C/C(=O)OCc2cc(=O)n3cc(C)ccc3n2)cc1OCC
InChIInChI=1S/C24H26N2O5/c1-4-12-30-20-9-7-18(13-21(20)29-5-2)8-11-24(28)31-16-19-14-23(27)26-15-17(3)6-10-22(26)25-19/h6-11,13-15H,4-5,12,16H2,1-3H3/b11-8+
InChIKeyZUFAOKSZQBLXJV-DHZHZOJOSA-N
MW422.48 g/mol
LogP3.95
Rot. Bonds9

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

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate (PubChem CID 7549381) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
PubChem CID7549381
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(/C=C/C(=O)OCc2cc(=O)n3cc(C)ccc3n2)cc1OCC
InChIInChI=1S/C24H26N2O5/c1-4-12-30-20-9-7-18(13-21(20)29-5-2)8-11-24(28)31-16-19-14-23(27)26-15-17(3)6-10-22(26)25-19/h6-11,13-15H,4-5,12,16H2,1-3H3/b11-8+
InChIKeyZUFAOKSZQBLXJV-DHZHZOJOSA-N
XLogP3.95
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 8565907
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate
CID 7680739
(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-bromophenyl)prop-2-enoate
CID 7546927
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-chloro-6-ethoxypyridine-2-carboxylate
CID 47072609
(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 3-(2-methoxyphenoxy)propanoate
CID 42915178
2-[(Z)-1-chloro-2-(4-methoxy-3-propoxyphenyl)ethenyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 9032588
2-[(Z)-1-chloro-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 9032368
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 54167741
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate
CID 8569355

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate (CID 7549381) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate is CCCOc1ccc(/C=C/C(=O)OCc2cc(=O)n3cc(C)ccc3n2)cc1OCC.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate?
The InChIKey is ZUFAOKSZQBLXJV-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-4-12-30-20-9-7-18(13-21(20)29-5-2)8-11-24(28)31-16-19-14-23(27)26-15-17(3)6-10-22(26)25-19/h6-11,13-15H,4-5,12,16H2,1-3H3/b11-8+.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate has a molecular weight of 422.48 g/mol, XLogP of 3.95, 9 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-ethoxy-4-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7549381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).