1-[[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]amino]-3-(2-methoxyphenyl)urea

C24H25N7O5 — CID 25478228

IUPAC1-[[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]amino]-3-(2-methoxyphenyl)urea
SMILESCCn1cnc2c1c(=O)n(CC(=O)NNC(=O)Nc1ccccc1OC)c(=O)n2Cc1ccccc1
InChIInChI=1S/C24H25N7O5/c1-3-29-15-25-21-20(29)22(33)31(24(35)30(21)13-16-9-5-4-6-10-16)14-19(32)27-28-23(34)26-17-11-7-8-12-18(17)36-2/h4-12,15H,3,13-14H2,1-2H3,(H,27,32)(H2,26,28,34)
InChIKeyXIOPNXWRPLKLKI-UHFFFAOYSA-N
MW491.51 g/mol
LogP1.29
Rot. Bonds7

About 1-[[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]amino]-3-(2-methoxyphenyl)urea

1-[[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]amino]-3-(2-methoxyphenyl)urea (PubChem CID 25478228) has the molecular formula C24H25N7O5 and a molecular weight of 491.51 g/mol. Its IUPAC name is 1-[[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]amino]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]amino]-3-(2-methoxyphenyl)urea
PubChem CID25478228
Molecular FormulaC24H25N7O5
Molecular Weight491.51 g/mol
Exact Mass491.19
IUPAC Name1-[[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]amino]-3-(2-methoxyphenyl)urea
SMILESCCn1cnc2c1c(=O)n(CC(=O)NNC(=O)Nc1ccccc1OC)c(=O)n2Cc1ccccc1
InChIInChI=1S/C24H25N7O5/c1-3-29-15-25-21-20(29)22(33)31(24(35)30(21)13-16-9-5-4-6-10-16)14-19(32)27-28-23(34)26-17-11-7-8-12-18(17)36-2/h4-12,15H,3,13-14H2,1-2H3,(H,27,32)(H2,26,28,34)
InChIKeyXIOPNXWRPLKLKI-UHFFFAOYSA-N
XLogP1.29
TPSA141.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]amino]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]amino]-3-(2-methoxyphenyl)urea (CID 25478228) is 1-[[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]amino]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]amino]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]amino]-3-(2-methoxyphenyl)urea is CCn1cnc2c1c(=O)n(CC(=O)NNC(=O)Nc1ccccc1OC)c(=O)n2Cc1ccccc1.
What is the InChIKey of 1-[[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]amino]-3-(2-methoxyphenyl)urea?
The InChIKey is XIOPNXWRPLKLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O5/c1-3-29-15-25-21-20(29)22(33)31(24(35)30(21)13-16-9-5-4-6-10-16)14-19(32)27-28-23(34)26-17-11-7-8-12-18(17)36-2/h4-12,15H,3,13-14H2,1-2H3,(H,27,32)(H2,26,28,34).
What are the key properties of 1-[[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]amino]-3-(2-methoxyphenyl)urea?
1-[[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]amino]-3-(2-methoxyphenyl)urea has a molecular weight of 491.51 g/mol, XLogP of 1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]amino]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 25478228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).