7-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-8-chloro-1,3-dimethylpurine-2,6-dione

C22H22ClN7O5 — CID 30301392

IUPAC7-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-8-chloro-1,3-dimethylpurine-2,6-dione
SMILESCCn1c(=O)c(C(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C22H22ClN7O5/c1-4-28-18(32)14(16(24)30(22(28)35)10-12-8-6-5-7-9-12)13(31)11-29-15-17(25-20(29)23)26(2)21(34)27(3)19(15)33/h5-9H,4,10-11,24H2,1-3H3
InChIKeyAIXNJWQBAUVGDQ-UHFFFAOYSA-N
MW499.92 g/mol
LogP-0.06
Rot. Bonds6

About 7-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-8-chloro-1,3-dimethylpurine-2,6-dione

7-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-8-chloro-1,3-dimethylpurine-2,6-dione (PubChem CID 30301392) has the molecular formula C22H22ClN7O5 and a molecular weight of 499.92 g/mol. Its IUPAC name is 7-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-8-chloro-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-8-chloro-1,3-dimethylpurine-2,6-dione
PubChem CID30301392
Molecular FormulaC22H22ClN7O5
Molecular Weight499.92 g/mol
Exact Mass499.14
IUPAC Name7-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-8-chloro-1,3-dimethylpurine-2,6-dione
SMILESCCn1c(=O)c(C(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C22H22ClN7O5/c1-4-28-18(32)14(16(24)30(22(28)35)10-12-8-6-5-7-9-12)13(31)11-29-15-17(25-20(29)23)26(2)21(34)27(3)19(15)33/h5-9H,4,10-11,24H2,1-3H3
InChIKeyAIXNJWQBAUVGDQ-UHFFFAOYSA-N
XLogP-0.06
TPSA148.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.92
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 7-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-8-chloro-1,3-dimethylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-amino-1-benzyl-5-[2-(4-benzylpiperazin-1-yl)acetyl]-3-ethylpyrimidine-2,4-dione
CID 2091532
N-benzyl-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
CID 24569507
6-amino-1-benzyl-5-[2-(benzylamino)acetyl]-3-ethylpyrimidine-2,4-dione
CID 169167925
6-amino-1-benzyl-3-ethyl-5-[2-(N-methylanilino)acetyl]pyrimidine-2,4-dione
CID 2685172
6-amino-1-benzyl-5-(2-benzylsulfanylacetyl)-3-ethylpyrimidine-2,4-dione
CID 8549023
dipotassium;4-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]benzonitrile;carbonate
CID 159420725
6-amino-1-benzyl-3-ethyl-5-[2-[1-(2-fluorophenyl)ethylamino]acetyl]pyrimidine-2,4-dione
CID 18086102
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
CID 2684384
4-amino-2-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
CID 30973723
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenyl-N-propan-2-ylacetamide
CID 1497284
8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 3423196
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] pent-2-enoate
CID 55380062

Frequently Asked Questions

What is the IUPAC name of 7-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-8-chloro-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-8-chloro-1,3-dimethylpurine-2,6-dione (CID 30301392) is 7-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-8-chloro-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-8-chloro-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-8-chloro-1,3-dimethylpurine-2,6-dione is CCn1c(=O)c(C(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)c(N)n(Cc2ccccc2)c1=O.
What is the InChIKey of 7-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-8-chloro-1,3-dimethylpurine-2,6-dione?
The InChIKey is AIXNJWQBAUVGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O5/c1-4-28-18(32)14(16(24)30(22(28)35)10-12-8-6-5-7-9-12)13(31)11-29-15-17(25-20(29)23)26(2)21(34)27(3)19(15)33/h5-9H,4,10-11,24H2,1-3H3.
What are the key properties of 7-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-8-chloro-1,3-dimethylpurine-2,6-dione?
7-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-8-chloro-1,3-dimethylpurine-2,6-dione has a molecular weight of 499.92 g/mol, XLogP of -0.06, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-8-chloro-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 30301392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).