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

C23H21FN4O3S — CID 91917123

IUPAC2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3c2cc(C)n3C)c1
InChIInChI=1S/C23H21FN4O3S/c1-14-11-19-21(26(14)2)22(30)28(17-9-7-15(24)8-10-17)23(31)27(19)13-20(29)25-16-5-4-6-18(12-16)32-3/h4-12H,13H2,1-3H3,(H,25,29)
InChIKeyHLSJRQGQQFOCKM-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.30
Rot. Bonds5

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

2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 91917123) has the molecular formula C23H21FN4O3S and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID91917123
Molecular FormulaC23H21FN4O3S
Molecular Weight452.51 g/mol
Exact Mass452.13
IUPAC Name2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3c2cc(C)n3C)c1
InChIInChI=1S/C23H21FN4O3S/c1-14-11-19-21(26(14)2)22(30)28(17-9-7-15(24)8-10-17)23(31)27(19)13-20(29)25-16-5-4-6-18(12-16)32-3/h4-12H,13H2,1-3H3,(H,25,29)
InChIKeyHLSJRQGQQFOCKM-UHFFFAOYSA-N
XLogP3.30
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide
CID 91906853
2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-methyl-N-(3-methylphenyl)acetamide
CID 91917134
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)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 46922614
2-[3-(4-fluorophenyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(3-methylphenyl)acetamide
CID 18563318
2-(5,7-dimethyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidin-3-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 17250538
2-(2-methylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 53128553
N-(2,4-dimethoxyphenyl)-2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]acetamide
CID 91917058
2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 39934079
2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 46923214
N-(3,5-dimethoxyphenyl)-2-(3-ethyl-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl)acetamide
CID 91916979

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-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 91917123) is 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3c2cc(C)n3C)c1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is HLSJRQGQQFOCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3S/c1-14-11-19-21(26(14)2)22(30)28(17-9-7-15(24)8-10-17)23(31)27(19)13-20(29)25-16-5-4-6-18(12-16)32-3/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-(3-methylsulfanylphenyl)acetamide?
2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 452.51 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 91917123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).