(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate

C22H24N2O5 — CID 7680739

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OCc2cc(=O)n3cc(C)ccc3n2)cc1OCC
InChIInChI=1S/C22H24N2O5/c1-4-10-28-18-8-7-16(11-19(18)27-5-2)22(26)29-14-17-12-21(25)24-13-15(3)6-9-20(24)23-17/h6-9,11-13H,4-5,10,14H2,1-3H3
InChIKeyRGJWIRLTMKMCFU-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.55
Rot. Bonds8

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate (PubChem CID 7680739) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate
PubChem CID7680739
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OCc2cc(=O)n3cc(C)ccc3n2)cc1OCC
InChIInChI=1S/C22H24N2O5/c1-4-10-28-18-8-7-16(11-19(18)27-5-2)22(26)29-14-17-12-21(25)24-13-15(3)6-9-20(24)23-17/h6-9,11-13H,4-5,10,14H2,1-3H3
InChIKeyRGJWIRLTMKMCFU-UHFFFAOYSA-N
XLogP3.55
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 7549381
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methoxy-4-propoxybenzoate
CID 4787099
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-butoxy-3-ethoxybenzoate
CID 43033376
(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-chloro-6-ethoxypyridine-2-carboxylate
CID 47072609
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate
CID 8569355
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706669
(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 1-tert-butylpyrazole-4-carboxylate
CID 47069439
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethylsulfanyl)benzoate
CID 51328245
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-butoxy-3-methoxybenzoate
CID 55405276
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate
CID 55356961

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate (CID 7680739) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate is CCCOc1ccc(C(=O)OCc2cc(=O)n3cc(C)ccc3n2)cc1OCC.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate?
The InChIKey is RGJWIRLTMKMCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-4-10-28-18-8-7-16(11-19(18)27-5-2)22(26)29-14-17-12-21(25)24-13-15(3)6-9-20(24)23-17/h6-9,11-13H,4-5,10,14H2,1-3H3.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate has a molecular weight of 396.44 g/mol, XLogP of 3.55, 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 3-ethoxy-4-propoxybenzoate is sourced from PubChem (CID 7680739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).