N-[4-[7-(3-fluorophenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide

C21H18FN5O3 — CID 52920521

IUPACN-[4-[7-(3-fluorophenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nc3c(c(=O)n(C)c(=O)n3C)n2-c2cccc(F)c2)cc1
InChIInChI=1S/C21H18FN5O3/c1-12(28)23-15-9-7-13(8-10-15)18-24-19-17(20(29)26(3)21(30)25(19)2)27(18)16-6-4-5-14(22)11-16/h4-11H,1-3H3,(H,23,28)
InChIKeyDMLYDMCQUBFLRS-UHFFFAOYSA-N
MW407.41 g/mol
LogP2.19
Rot. Bonds3

About N-[4-[7-(3-fluorophenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide

N-[4-[7-(3-fluorophenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide (PubChem CID 52920521) has the molecular formula C21H18FN5O3 and a molecular weight of 407.41 g/mol. Its IUPAC name is N-[4-[7-(3-fluorophenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[7-(3-fluorophenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide
PubChem CID52920521
Molecular FormulaC21H18FN5O3
Molecular Weight407.41 g/mol
Exact Mass407.14
IUPAC NameN-[4-[7-(3-fluorophenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nc3c(c(=O)n(C)c(=O)n3C)n2-c2cccc(F)c2)cc1
InChIInChI=1S/C21H18FN5O3/c1-12(28)23-15-9-7-13(8-10-15)18-24-19-17(20(29)26(3)21(30)25(19)2)27(18)16-6-4-5-14(22)11-16/h4-11H,1-3H3,(H,23,28)
InChIKeyDMLYDMCQUBFLRS-UHFFFAOYSA-N
XLogP2.19
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[4-[7-(3-fluorophenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide?
The IUPAC name of N-[4-[7-(3-fluorophenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide (CID 52920521) is N-[4-[7-(3-fluorophenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[7-(3-fluorophenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[7-(3-fluorophenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2nc3c(c(=O)n(C)c(=O)n3C)n2-c2cccc(F)c2)cc1.
What is the InChIKey of N-[4-[7-(3-fluorophenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide?
The InChIKey is DMLYDMCQUBFLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O3/c1-12(28)23-15-9-7-13(8-10-15)18-24-19-17(20(29)26(3)21(30)25(19)2)27(18)16-6-4-5-14(22)11-16/h4-11H,1-3H3,(H,23,28).
What are the key properties of N-[4-[7-(3-fluorophenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide?
N-[4-[7-(3-fluorophenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide has a molecular weight of 407.41 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-(3-fluorophenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide is sourced from PubChem (CID 52920521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).