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

C23H21FN4O3 — CID 91917107

IUPAC2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2c1cc(C)n2C
InChIInChI=1S/C23H21FN4O3/c1-14-6-4-5-7-18(14)25-20(29)13-27-19-12-15(2)26(3)21(19)22(30)28(23(27)31)17-10-8-16(24)9-11-17/h4-12H,13H2,1-3H3,(H,25,29)
InChIKeyYLISZOAYGPFWLO-UHFFFAOYSA-N
MW420.44 g/mol
LogP2.89
Rot. Bonds4

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

2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(2-methylphenyl)acetamide (PubChem CID 91917107) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(2-methylphenyl)acetamide
PubChem CID91917107
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Name2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2c1cc(C)n2C
InChIInChI=1S/C23H21FN4O3/c1-14-6-4-5-7-18(14)25-20(29)13-27-19-12-15(2)26(3)21(19)22(30)28(23(27)31)17-10-8-16(24)9-11-17/h4-12H,13H2,1-3H3,(H,25,29)
InChIKeyYLISZOAYGPFWLO-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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(2-methylphenyl)acetamide (CID 91917107) is 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2c1cc(C)n2C.
What is the InChIKey of 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(2-methylphenyl)acetamide?
The InChIKey is YLISZOAYGPFWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3/c1-14-6-4-5-7-18(14)25-20(29)13-27-19-12-15(2)26(3)21(19)22(30)28(23(27)31)17-10-8-16(24)9-11-17/h4-12H,13H2,1-3H3,(H,25,29).
What are the key properties of 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(2-methylphenyl)acetamide?
2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(2-methylphenyl)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-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 91917107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).