(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

C21H19N3O5 — CID 7737415

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCc1ccc2nc(COC(=O)CCN3C(=O)COc4ccccc43)cc(=O)n2c1
InChIInChI=1S/C21H19N3O5/c1-14-6-7-18-22-15(10-19(25)24(18)11-14)12-29-21(27)8-9-23-16-4-2-3-5-17(16)28-13-20(23)26/h2-7,10-11H,8-9,12-13H2,1H3
InChIKeySIKKZPMMPXGYGG-UHFFFAOYSA-N
MW393.40 g/mol
LogP1.86
Rot. Bonds5

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 7737415) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID7737415
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCc1ccc2nc(COC(=O)CCN3C(=O)COc4ccccc43)cc(=O)n2c1
InChIInChI=1S/C21H19N3O5/c1-14-6-7-18-22-15(10-19(25)24(18)11-14)12-29-21(27)8-9-23-16-4-2-3-5-17(16)28-13-20(23)26/h2-7,10-11H,8-9,12-13H2,1H3
InChIKeySIKKZPMMPXGYGG-UHFFFAOYSA-N
XLogP1.86
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.86
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 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 55495844
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 9061727
(2-ethyl-1,3-thiazol-4-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 35622961
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 27791500
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-methoxyphenoxy)propanoate
CID 42915178
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 167872199
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate
CID 7537217
(1-amino-1-oxopropan-2-yl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 45355034
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9132133
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7537166
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 8521234
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737557

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 7737415) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is Cc1ccc2nc(COC(=O)CCN3C(=O)COc4ccccc43)cc(=O)n2c1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is SIKKZPMMPXGYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-14-6-7-18-22-15(10-19(25)24(18)11-14)12-29-21(27)8-9-23-16-4-2-3-5-17(16)28-13-20(23)26/h2-7,10-11H,8-9,12-13H2,1H3.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 393.40 g/mol, XLogP of 1.86, 5 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-(3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 7737415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).