(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate

C22H21ClN2O5 — CID 46805271

IUPAC(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OCc2cc(=O)n3cccc(C)c3n2)cc(Cl)c1OC
InChIInChI=1S/C22H21ClN2O5/c1-4-29-18-11-15(10-17(23)21(18)28-3)7-8-20(27)30-13-16-12-19(26)25-9-5-6-14(2)22(25)24-16/h5-12H,4,13H2,1-3H3/b8-7+
InChIKeyBPTQYILNUDNFIG-BQYQJAHWSA-N
MW428.87 g/mol
LogP3.82
Rot. Bonds7

About (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate

(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 46805271) has the molecular formula C22H21ClN2O5 and a molecular weight of 428.87 g/mol. Its IUPAC name is (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
PubChem CID46805271
Molecular FormulaC22H21ClN2O5
Molecular Weight428.87 g/mol
Exact Mass428.11
IUPAC Name(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OCc2cc(=O)n3cccc(C)c3n2)cc(Cl)c1OC
InChIInChI=1S/C22H21ClN2O5/c1-4-29-18-11-15(10-17(23)21(18)28-3)7-8-20(27)30-13-16-12-19(26)25-9-5-6-14(2)22(25)24-16/h5-12H,4,13H2,1-3H3/b8-7+
InChIKeyBPTQYILNUDNFIG-BQYQJAHWSA-N
XLogP3.82
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 53.82
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

(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 71954343
(2-ethoxyphenyl)methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757722
[2-(2-chlorophenyl)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7254078
[2-(ethylamino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 2498346
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]prop-2-enamide
CID 72689909
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7542701
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8940804
(2-anilino-2-oxoethyl) (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7042530
ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate
CID 67390103
[2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 41146119
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 55309930
2-chloro-N-[2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]benzamide
CID 46356036

Frequently Asked Questions

What is the IUPAC name of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate (CID 46805271) is (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate is CCOc1cc(/C=C/C(=O)OCc2cc(=O)n3cccc(C)c3n2)cc(Cl)c1OC.
What is the InChIKey of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
The InChIKey is BPTQYILNUDNFIG-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H21ClN2O5/c1-4-29-18-11-15(10-17(23)21(18)28-3)7-8-20(27)30-13-16-12-19(26)25-9-5-6-14(2)22(25)24-16/h5-12H,4,13H2,1-3H3/b8-7+.
What are the key properties of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 428.87 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 46805271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).