(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzylbutanoate

C21H22N2O3 — CID 166203540

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzylbutanoate
SMILESCCC(Cc1ccccc1)C(=O)OCc1cc(=O)n2cc(C)ccc2n1
InChIInChI=1S/C21H22N2O3/c1-3-17(11-16-7-5-4-6-8-16)21(25)26-14-18-12-20(24)23-13-15(2)9-10-19(23)22-18/h4-10,12-13,17H,3,11,14H2,1-2H3
InChIKeyJYHUQDGESYZPLB-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.32
Rot. Bonds6

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

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzylbutanoate (PubChem CID 166203540) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzylbutanoate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzylbutanoate
PubChem CID166203540
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzylbutanoate
SMILESCCC(Cc1ccccc1)C(=O)OCc1cc(=O)n2cc(C)ccc2n1
InChIInChI=1S/C21H22N2O3/c1-3-17(11-16-7-5-4-6-8-16)21(25)26-14-18-12-20(24)23-13-15(2)9-10-19(23)22-18/h4-10,12-13,17H,3,11,14H2,1-2H3
InChIKeyJYHUQDGESYZPLB-UHFFFAOYSA-N
XLogP3.32
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-3-phenylpropanoate
CID 166333269
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-fluoro-3-phenylpropanoate
CID 166202772
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-2-(2-phenylethyl)butanoate
CID 166185848
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 166333304
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 166333303
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[3-(2-methylpropyl)phenyl]propanoate
CID 166333306
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-phenyl-2-phenylsulfanylacetate
CID 7542894
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]propanoate
CID 166333328
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzamido-3-hydroxypropanoate
CID 166186197
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-chlorophenyl)butanoate
CID 166333282
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-ethyl-2-oxobenzimidazol-1-yl)acetate
CID 51280600
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfonyl-3-phenylpropanoate
CID 166217122

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzylbutanoate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzylbutanoate (CID 166203540) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzylbutanoate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzylbutanoate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzylbutanoate is CCC(Cc1ccccc1)C(=O)OCc1cc(=O)n2cc(C)ccc2n1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzylbutanoate?
The InChIKey is JYHUQDGESYZPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-3-17(11-16-7-5-4-6-8-16)21(25)26-14-18-12-20(24)23-13-15(2)9-10-19(23)22-18/h4-10,12-13,17H,3,11,14H2,1-2H3.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzylbutanoate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzylbutanoate has a molecular weight of 350.42 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzylbutanoate is sourced from PubChem (CID 166203540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).