(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-butoxy-3-methoxybenzoate

C21H22N2O5 — CID 55405276

IUPAC(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-butoxy-3-methoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCc2cc(=O)n3ccccc3n2)cc1OC
InChIInChI=1S/C21H22N2O5/c1-3-4-11-27-17-9-8-15(12-18(17)26-2)21(25)28-14-16-13-20(24)23-10-6-5-7-19(23)22-16/h5-10,12-13H,3-4,11,14H2,1-2H3
InChIKeyWUTSYXRPOFDDEB-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.24
Rot. Bonds8

About (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-butoxy-3-methoxybenzoate

(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-butoxy-3-methoxybenzoate (PubChem CID 55405276) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-butoxy-3-methoxybenzoate.

Molecular Properties

Compound Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-butoxy-3-methoxybenzoate
PubChem CID55405276
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-butoxy-3-methoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCc2cc(=O)n3ccccc3n2)cc1OC
InChIInChI=1S/C21H22N2O5/c1-3-4-11-27-17-9-8-15(12-18(17)26-2)21(25)28-14-16-13-20(24)23-10-6-5-7-19(23)22-16/h5-10,12-13H,3-4,11,14H2,1-2H3
InChIKeyWUTSYXRPOFDDEB-UHFFFAOYSA-N
XLogP3.24
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methoxy-4-prop-2-enoxybenzoate
CID 55460240
(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 3-ethoxy-4-propoxybenzoate
CID 7680739
methyl 4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzoate
CID 51293876
3,4-dimethoxy-N-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]benzamide
CID 46355860
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl thiophene-3-carboxylate
CID 17471308
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 55404417
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzoylbenzoate
CID 17424407
imidazo[1,2-a]pyridin-2-ylmethyl 3-fluoro-4-methoxybenzoate
CID 7523277
N-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]pentanamide
CID 22580423
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-acetylthiophene-2-carboxylate
CID 18100116

Frequently Asked Questions

What is the IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-butoxy-3-methoxybenzoate?
The IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-butoxy-3-methoxybenzoate (CID 55405276) is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-butoxy-3-methoxybenzoate.
What is the SMILES notation for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-butoxy-3-methoxybenzoate?
The canonical SMILES for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-butoxy-3-methoxybenzoate is CCCCOc1ccc(C(=O)OCc2cc(=O)n3ccccc3n2)cc1OC.
What is the InChIKey of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-butoxy-3-methoxybenzoate?
The InChIKey is WUTSYXRPOFDDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-3-4-11-27-17-9-8-15(12-18(17)26-2)21(25)28-14-16-13-20(24)23-10-6-5-7-19(23)22-16/h5-10,12-13H,3-4,11,14H2,1-2H3.
What are the key properties of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-butoxy-3-methoxybenzoate?
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-butoxy-3-methoxybenzoate has a molecular weight of 382.42 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-butoxy-3-methoxybenzoate is sourced from PubChem (CID 55405276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).