2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide

C23H21FN4O3 — CID 91906853

IUPAC2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESCc1cccc(-n2c(=O)c3c(cc(C)n3C)n(CC(=O)Nc3ccc(F)cc3)c2=O)c1
InChIInChI=1S/C23H21FN4O3/c1-14-5-4-6-18(11-14)28-22(30)21-19(12-15(2)26(21)3)27(23(28)31)13-20(29)25-17-9-7-16(24)8-10-17/h4-12H,13H2,1-3H3,(H,25,29)
InChIKeyUTGXSNDRBXCXER-UHFFFAOYSA-N
MW420.44 g/mol
LogP2.89
Rot. Bonds4

About 2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide

2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 91906853) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is 2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide
PubChem CID91906853
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Name2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESCc1cccc(-n2c(=O)c3c(cc(C)n3C)n(CC(=O)Nc3ccc(F)cc3)c2=O)c1
InChIInChI=1S/C23H21FN4O3/c1-14-5-4-6-18(11-14)28-22(30)21-19(12-15(2)26(21)3)27(23(28)31)13-20(29)25-17-9-7-16(24)8-10-17/h4-12H,13H2,1-3H3,(H,25,29)
InChIKeyUTGXSNDRBXCXER-UHFFFAOYSA-N
XLogP2.89
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 91917078
N-(3-chloro-4-methylphenyl)-2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]acetamide
CID 91917059
2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 91917123
N-(2,4-dimethoxyphenyl)-2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]acetamide
CID 91917058
2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide
CID 22428494
2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-methyl-N-(3-methylphenyl)acetamide
CID 91917134
2-[5,8-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 16811548
2-[3-(4-fluorophenyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(3-methylphenyl)acetamide
CID 18563318
N-(4-fluorophenyl)-2-(3-methyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 6502404
2-(5,8-dimethyl-2,4-dioxo-3-phenylpyrimido[5,4-b]indol-1-yl)-N-(4-ethylphenyl)acetamide
CID 20914453
N-(4-fluorophenyl)-2-(6-methyl-2,4-dioxo-3-propylquinazolin-1-yl)acetamide
CID 71956354
ethyl 4-[[2-(3-ethyl-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl)acetyl]amino]benzoate
CID 91916970

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide (CID 91906853) is 2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide is Cc1cccc(-n2c(=O)c3c(cc(C)n3C)n(CC(=O)Nc3ccc(F)cc3)c2=O)c1.
What is the InChIKey of 2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is UTGXSNDRBXCXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3/c1-14-5-4-6-18(11-14)28-22(30)21-19(12-15(2)26(21)3)27(23(28)31)13-20(29)25-17-9-7-16(24)8-10-17/h4-12H,13H2,1-3H3,(H,25,29).
What are the key properties of 2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide?
2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 420.44 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 91906853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).