N-(4-bromo-2-methylphenyl)-2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)acetamide

C17H15BrN4O3 — CID 8982165

IUPACN-(4-bromo-2-methylphenyl)-2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)acetamide
SMILESCc1cc(Br)ccc1NC(=O)Cn1c(=O)c(C#N)c2n(c1=O)CCC2
InChIInChI=1S/C17H15BrN4O3/c1-10-7-11(18)4-5-13(10)20-15(23)9-22-16(24)12(8-19)14-3-2-6-21(14)17(22)25/h4-5,7H,2-3,6,9H2,1H3,(H,20,23)
InChIKeyZYVMSKXWVPYAMD-UHFFFAOYSA-N
MW403.24 g/mol
LogP1.54
Rot. Bonds3

About N-(4-bromo-2-methylphenyl)-2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)acetamide

N-(4-bromo-2-methylphenyl)-2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)acetamide (PubChem CID 8982165) has the molecular formula C17H15BrN4O3 and a molecular weight of 403.24 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)acetamide
PubChem CID8982165
Molecular FormulaC17H15BrN4O3
Molecular Weight403.24 g/mol
Exact Mass402.03
IUPAC NameN-(4-bromo-2-methylphenyl)-2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)acetamide
SMILESCc1cc(Br)ccc1NC(=O)Cn1c(=O)c(C#N)c2n(c1=O)CCC2
InChIInChI=1S/C17H15BrN4O3/c1-10-7-11(18)4-5-13(10)20-15(23)9-22-16(24)12(8-19)14-3-2-6-21(14)17(22)25/h4-5,7H,2-3,6,9H2,1H3,(H,20,23)
InChIKeyZYVMSKXWVPYAMD-UHFFFAOYSA-N
XLogP1.54
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.24
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)acetamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)acetamide (CID 8982165) is N-(4-bromo-2-methylphenyl)-2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)acetamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)acetamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)acetamide is Cc1cc(Br)ccc1NC(=O)Cn1c(=O)c(C#N)c2n(c1=O)CCC2.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)acetamide?
The InChIKey is ZYVMSKXWVPYAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O3/c1-10-7-11(18)4-5-13(10)20-15(23)9-22-16(24)12(8-19)14-3-2-6-21(14)17(22)25/h4-5,7H,2-3,6,9H2,1H3,(H,20,23).
What are the key properties of N-(4-bromo-2-methylphenyl)-2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)acetamide?
N-(4-bromo-2-methylphenyl)-2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)acetamide has a molecular weight of 403.24 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)acetamide is sourced from PubChem (CID 8982165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).