2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate

C21H22N6O5 — CID 55424286

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
SMILESCn1c(CCC(=O)OCCn2cnc3c2c(=O)n(C)c(=O)n3C)nc2ccccc2c1=O
InChIInChI=1S/C21H22N6O5/c1-24-15(23-14-7-5-4-6-13(14)19(24)29)8-9-16(28)32-11-10-27-12-22-18-17(27)20(30)26(3)21(31)25(18)2/h4-7,12H,8-11H2,1-3H3
InChIKeyZCVAXMGAPXVGKN-UHFFFAOYSA-N
MW438.44 g/mol
LogP-0.14
Rot. Bonds6

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate (PubChem CID 55424286) has the molecular formula C21H22N6O5 and a molecular weight of 438.44 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
PubChem CID55424286
Molecular FormulaC21H22N6O5
Molecular Weight438.44 g/mol
Exact Mass438.17
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
SMILESCn1c(CCC(=O)OCCn2cnc3c2c(=O)n(C)c(=O)n3C)nc2ccccc2c1=O
InChIInChI=1S/C21H22N6O5/c1-24-15(23-14-7-5-4-6-13(14)19(24)29)8-9-16(28)32-11-10-27-12-22-18-17(27)20(30)26(3)21(31)25(18)2/h4-7,12H,8-11H2,1-3H3
InChIKeyZCVAXMGAPXVGKN-UHFFFAOYSA-N
XLogP-0.14
TPSA123.01 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.44
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate with MolForge

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
CID 8025692
pyridin-2-ylmethyl 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 43021661
[2-(3-methylbutylamino)-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 30933282
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 55476478
1,3-benzothiazol-2-ylmethyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate
CID 7829319
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-hydroxy-2-phenylpropanoate
CID 110180937
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(2,6-dichlorophenyl)acetate
CID 4879045
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(5-benzoyl-1-methylpyrrol-2-yl)acetate
CID 20980677
1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione
CID 47045324
2-[2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile
CID 40666097
2-(4-oxoquinazolin-3-yl)ethyl 4-methylpentanoate
CID 30338221
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-chlorophenoxy)acetate
CID 3041624

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate (CID 55424286) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate is Cn1c(CCC(=O)OCCn2cnc3c2c(=O)n(C)c(=O)n3C)nc2ccccc2c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate?
The InChIKey is ZCVAXMGAPXVGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O5/c1-24-15(23-14-7-5-4-6-13(14)19(24)29)8-9-16(28)32-11-10-27-12-22-18-17(27)20(30)26(3)21(31)25(18)2/h4-7,12H,8-11H2,1-3H3.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate has a molecular weight of 438.44 g/mol, XLogP of -0.14, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate is sourced from PubChem (CID 55424286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).