8-[[2-(4-amino-3,5-dichlorophenyl)-2-oxoethyl]amino]-1,3,7-trimethylpurine-2,6-dione

C16H16Cl2N6O3 — CID 91018410

IUPAC8-[[2-(4-amino-3,5-dichlorophenyl)-2-oxoethyl]amino]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCC(=O)c3cc(Cl)c(N)c(Cl)c3)n2C)n(C)c1=O
InChIInChI=1S/C16H16Cl2N6O3/c1-22-12-13(23(2)16(27)24(3)14(12)26)21-15(22)20-6-10(25)7-4-8(17)11(19)9(18)5-7/h4-5H,6,19H2,1-3H3,(H,20,21)
InChIKeyDOKSFFAYYHQFPL-UHFFFAOYSA-N
MW411.25 g/mol
LogP1.15
Rot. Bonds4

About 8-[[2-(4-amino-3,5-dichlorophenyl)-2-oxoethyl]amino]-1,3,7-trimethylpurine-2,6-dione

8-[[2-(4-amino-3,5-dichlorophenyl)-2-oxoethyl]amino]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 91018410) has the molecular formula C16H16Cl2N6O3 and a molecular weight of 411.25 g/mol. Its IUPAC name is 8-[[2-(4-amino-3,5-dichlorophenyl)-2-oxoethyl]amino]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[2-(4-amino-3,5-dichlorophenyl)-2-oxoethyl]amino]-1,3,7-trimethylpurine-2,6-dione
PubChem CID91018410
Molecular FormulaC16H16Cl2N6O3
Molecular Weight411.25 g/mol
Exact Mass410.07
IUPAC Name8-[[2-(4-amino-3,5-dichlorophenyl)-2-oxoethyl]amino]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCC(=O)c3cc(Cl)c(N)c(Cl)c3)n2C)n(C)c1=O
InChIInChI=1S/C16H16Cl2N6O3/c1-22-12-13(23(2)16(27)24(3)14(12)26)21-15(22)20-6-10(25)7-4-8(17)11(19)9(18)5-7/h4-5H,6,19H2,1-3H3,(H,20,21)
InChIKeyDOKSFFAYYHQFPL-UHFFFAOYSA-N
XLogP1.15
TPSA116.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.25
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[[2-(4-amino-3,5-dichlorophenyl)-2-oxoethyl]amino]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[[2-(4-amino-3,5-dichlorophenyl)-2-oxoethyl]amino]-1,3,7-trimethylpurine-2,6-dione (CID 91018410) is 8-[[2-(4-amino-3,5-dichlorophenyl)-2-oxoethyl]amino]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[[2-(4-amino-3,5-dichlorophenyl)-2-oxoethyl]amino]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[[2-(4-amino-3,5-dichlorophenyl)-2-oxoethyl]amino]-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NCC(=O)c3cc(Cl)c(N)c(Cl)c3)n2C)n(C)c1=O.
What is the InChIKey of 8-[[2-(4-amino-3,5-dichlorophenyl)-2-oxoethyl]amino]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is DOKSFFAYYHQFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N6O3/c1-22-12-13(23(2)16(27)24(3)14(12)26)21-15(22)20-6-10(25)7-4-8(17)11(19)9(18)5-7/h4-5H,6,19H2,1-3H3,(H,20,21).
What are the key properties of 8-[[2-(4-amino-3,5-dichlorophenyl)-2-oxoethyl]amino]-1,3,7-trimethylpurine-2,6-dione?
8-[[2-(4-amino-3,5-dichlorophenyl)-2-oxoethyl]amino]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 411.25 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-(4-amino-3,5-dichlorophenyl)-2-oxoethyl]amino]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 91018410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).