(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-chloro-2-methylphenoxy)butanoate

C21H21ClN2O4 — CID 7542146

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-chloro-2-methylphenoxy)butanoate
SMILESCc1ccc2nc(COC(=O)CCCOc3ccc(Cl)cc3C)cc(=O)n2c1
InChIInChI=1S/C21H21ClN2O4/c1-14-5-8-19-23-17(11-20(25)24(19)12-14)13-28-21(26)4-3-9-27-18-7-6-16(22)10-15(18)2/h5-8,10-12H,3-4,9,13H2,1-2H3
InChIKeyZETYKKHKFYLLBO-UHFFFAOYSA-N
MW400.86 g/mol
LogP3.87
Rot. Bonds7

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-chloro-2-methylphenoxy)butanoate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-chloro-2-methylphenoxy)butanoate (PubChem CID 7542146) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-chloro-2-methylphenoxy)butanoate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-chloro-2-methylphenoxy)butanoate
PubChem CID7542146
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-chloro-2-methylphenoxy)butanoate
SMILESCc1ccc2nc(COC(=O)CCCOc3ccc(Cl)cc3C)cc(=O)n2c1
InChIInChI=1S/C21H21ClN2O4/c1-14-5-8-19-23-17(11-20(25)24(19)12-14)13-28-21(26)4-3-9-27-18-7-6-16(22)10-15(18)2/h5-8,10-12H,3-4,9,13H2,1-2H3
InChIKeyZETYKKHKFYLLBO-UHFFFAOYSA-N
XLogP3.87
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-methoxyphenoxy)propanoate
CID 42915178
2-[(2,4-dichlorophenoxy)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 7678957
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[(4-chlorobenzoyl)amino]propanoate
CID 8522920
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,5-dichlorobenzoate
CID 7679283
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chlorophenyl)-2-hydroxyacetate
CID 166213407
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chloro-2-fluorobenzoate
CID 8663992
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 9061727
2-[(4-chlorophenoxy)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 2363789
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(2,5-dioxoimidazolidin-1-yl)butanoate
CID 8588347
ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
(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 3-chloro-6-ethoxypyridine-2-carboxylate
CID 47072609

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-chloro-2-methylphenoxy)butanoate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-chloro-2-methylphenoxy)butanoate (CID 7542146) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-chloro-2-methylphenoxy)butanoate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-chloro-2-methylphenoxy)butanoate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-chloro-2-methylphenoxy)butanoate is Cc1ccc2nc(COC(=O)CCCOc3ccc(Cl)cc3C)cc(=O)n2c1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-chloro-2-methylphenoxy)butanoate?
The InChIKey is ZETYKKHKFYLLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-14-5-8-19-23-17(11-20(25)24(19)12-14)13-28-21(26)4-3-9-27-18-7-6-16(22)10-15(18)2/h5-8,10-12H,3-4,9,13H2,1-2H3.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-chloro-2-methylphenoxy)butanoate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-chloro-2-methylphenoxy)butanoate has a molecular weight of 400.86 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-chloro-2-methylphenoxy)butanoate is sourced from PubChem (CID 7542146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).