N-(4-bromophenyl)-2-(3,5-dimethyl-2,4-dioxo-7-phenylpyrrolo[3,2-d]pyrimidin-1-yl)acetamide

C22H19BrN4O3 — CID 51363686

IUPACN-(4-bromophenyl)-2-(3,5-dimethyl-2,4-dioxo-7-phenylpyrrolo[3,2-d]pyrimidin-1-yl)acetamide
SMILESCn1c(=O)c2c(c(-c3ccccc3)cn2C)n(CC(=O)Nc2ccc(Br)cc2)c1=O
InChIInChI=1S/C22H19BrN4O3/c1-25-12-17(14-6-4-3-5-7-14)19-20(25)21(29)26(2)22(30)27(19)13-18(28)24-16-10-8-15(23)9-11-16/h3-12H,13H2,1-2H3,(H,24,28)
InChIKeyKEBUDGDCXVLQFY-UHFFFAOYSA-N
MW467.32 g/mol
LogP3.11
Rot. Bonds4

About N-(4-bromophenyl)-2-(3,5-dimethyl-2,4-dioxo-7-phenylpyrrolo[3,2-d]pyrimidin-1-yl)acetamide

N-(4-bromophenyl)-2-(3,5-dimethyl-2,4-dioxo-7-phenylpyrrolo[3,2-d]pyrimidin-1-yl)acetamide (PubChem CID 51363686) has the molecular formula C22H19BrN4O3 and a molecular weight of 467.32 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-(3,5-dimethyl-2,4-dioxo-7-phenylpyrrolo[3,2-d]pyrimidin-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-(3,5-dimethyl-2,4-dioxo-7-phenylpyrrolo[3,2-d]pyrimidin-1-yl)acetamide
PubChem CID51363686
Molecular FormulaC22H19BrN4O3
Molecular Weight467.32 g/mol
Exact Mass466.06
IUPAC NameN-(4-bromophenyl)-2-(3,5-dimethyl-2,4-dioxo-7-phenylpyrrolo[3,2-d]pyrimidin-1-yl)acetamide
SMILESCn1c(=O)c2c(c(-c3ccccc3)cn2C)n(CC(=O)Nc2ccc(Br)cc2)c1=O
InChIInChI=1S/C22H19BrN4O3/c1-25-12-17(14-6-4-3-5-7-14)19-20(25)21(29)26(2)22(30)27(19)13-18(28)24-16-10-8-15(23)9-11-16/h3-12H,13H2,1-2H3,(H,24,28)
InChIKeyKEBUDGDCXVLQFY-UHFFFAOYSA-N
XLogP3.11
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.32
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-(3,5-dimethyl-2,4-dioxo-7-phenylpyrrolo[3,2-d]pyrimidin-1-yl)acetamide?
The IUPAC name of N-(4-bromophenyl)-2-(3,5-dimethyl-2,4-dioxo-7-phenylpyrrolo[3,2-d]pyrimidin-1-yl)acetamide (CID 51363686) is N-(4-bromophenyl)-2-(3,5-dimethyl-2,4-dioxo-7-phenylpyrrolo[3,2-d]pyrimidin-1-yl)acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-(3,5-dimethyl-2,4-dioxo-7-phenylpyrrolo[3,2-d]pyrimidin-1-yl)acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-(3,5-dimethyl-2,4-dioxo-7-phenylpyrrolo[3,2-d]pyrimidin-1-yl)acetamide is Cn1c(=O)c2c(c(-c3ccccc3)cn2C)n(CC(=O)Nc2ccc(Br)cc2)c1=O.
What is the InChIKey of N-(4-bromophenyl)-2-(3,5-dimethyl-2,4-dioxo-7-phenylpyrrolo[3,2-d]pyrimidin-1-yl)acetamide?
The InChIKey is KEBUDGDCXVLQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O3/c1-25-12-17(14-6-4-3-5-7-14)19-20(25)21(29)26(2)22(30)27(19)13-18(28)24-16-10-8-15(23)9-11-16/h3-12H,13H2,1-2H3,(H,24,28).
What are the key properties of N-(4-bromophenyl)-2-(3,5-dimethyl-2,4-dioxo-7-phenylpyrrolo[3,2-d]pyrimidin-1-yl)acetamide?
N-(4-bromophenyl)-2-(3,5-dimethyl-2,4-dioxo-7-phenylpyrrolo[3,2-d]pyrimidin-1-yl)acetamide has a molecular weight of 467.32 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-(3,5-dimethyl-2,4-dioxo-7-phenylpyrrolo[3,2-d]pyrimidin-1-yl)acetamide is sourced from PubChem (CID 51363686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).