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

C23H26N2O5 — CID 43033376

IUPAC(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCc2cc(=O)n3ccc(C)cc3n2)cc1OCC
InChIInChI=1S/C23H26N2O5/c1-4-6-11-29-19-8-7-17(13-20(19)28-5-2)23(27)30-15-18-14-22(26)25-10-9-16(3)12-21(25)24-18/h7-10,12-14H,4-6,11,15H2,1-3H3
InChIKeyWHKZUISOSCNSJW-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.94
Rot. Bonds9

About (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-butoxy-3-ethoxybenzoate

(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-butoxy-3-ethoxybenzoate (PubChem CID 43033376) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-butoxy-3-ethoxybenzoate.

Molecular Properties

Compound Name(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-butoxy-3-ethoxybenzoate
PubChem CID43033376
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCc2cc(=O)n3ccc(C)cc3n2)cc1OCC
InChIInChI=1S/C23H26N2O5/c1-4-6-11-29-19-8-7-17(13-20(19)28-5-2)23(27)30-15-18-14-22(26)25-10-9-16(3)12-21(25)24-18/h7-10,12-14H,4-6,11,15H2,1-3H3
InChIKeyWHKZUISOSCNSJW-UHFFFAOYSA-N
XLogP3.94
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.94
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

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate
CID 7680739
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylbenzoate
CID 166189496
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-butoxy-3-methoxybenzoate
CID 55405276
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-hydroxy-4-methylbenzoate
CID 46660764
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methylbenzoate
CID 18089260
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methoxy-4-propoxybenzoate
CID 4787099
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-ethoxybenzoate
CID 18199867
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-chloro-6-ethoxypyridine-2-carboxylate
CID 47072609
methyl 4-methoxy-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzoate
CID 16545427
methyl 4-[[4-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate
CID 46356426
ethyl 2-[[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate
CID 46356326
2-(diethylamino)ethyl 4-butoxy-3-ethoxybenzoate
CID 23423702

Frequently Asked Questions

What is the IUPAC name of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-butoxy-3-ethoxybenzoate?
The IUPAC name of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-butoxy-3-ethoxybenzoate (CID 43033376) is (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-butoxy-3-ethoxybenzoate.
What is the SMILES notation for (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-butoxy-3-ethoxybenzoate?
The canonical SMILES for (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-butoxy-3-ethoxybenzoate is CCCCOc1ccc(C(=O)OCc2cc(=O)n3ccc(C)cc3n2)cc1OCC.
What is the InChIKey of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-butoxy-3-ethoxybenzoate?
The InChIKey is WHKZUISOSCNSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-4-6-11-29-19-8-7-17(13-20(19)28-5-2)23(27)30-15-18-14-22(26)25-10-9-16(3)12-21(25)24-18/h7-10,12-14H,4-6,11,15H2,1-3H3.
What are the key properties of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-butoxy-3-ethoxybenzoate?
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-butoxy-3-ethoxybenzoate has a molecular weight of 410.47 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-butoxy-3-ethoxybenzoate is sourced from PubChem (CID 43033376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).