N-[1-[2-(8-bromo-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl)ethyl]pyrrolidin-3-yl]-N-methylacetamide

C25H25BrN4O3 — CID 70843686

IUPACN-[1-[2-(8-bromo-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl)ethyl]pyrrolidin-3-yl]-N-methylacetamide
SMILESCC(=O)N(C)C1CCN(CCn2c(=O)nc(-c3ccccc3)c3oc4ccc(Br)cc4c32)C1
InChIInChI=1S/C25H25BrN4O3/c1-16(31)28(2)19-10-11-29(15-19)12-13-30-23-20-14-18(26)8-9-21(20)33-24(23)22(27-25(30)32)17-6-4-3-5-7-17/h3-9,14,19H,10-13,15H2,1-2H3
InChIKeyDMSNMWXJFPUHIA-UHFFFAOYSA-N
MW509.40 g/mol
LogP4.12
Rot. Bonds5

About N-[1-[2-(8-bromo-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl)ethyl]pyrrolidin-3-yl]-N-methylacetamide

N-[1-[2-(8-bromo-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl)ethyl]pyrrolidin-3-yl]-N-methylacetamide (PubChem CID 70843686) has the molecular formula C25H25BrN4O3 and a molecular weight of 509.40 g/mol. Its IUPAC name is N-[1-[2-(8-bromo-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl)ethyl]pyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-[2-(8-bromo-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl)ethyl]pyrrolidin-3-yl]-N-methylacetamide
PubChem CID70843686
Molecular FormulaC25H25BrN4O3
Molecular Weight509.40 g/mol
Exact Mass508.11
IUPAC NameN-[1-[2-(8-bromo-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl)ethyl]pyrrolidin-3-yl]-N-methylacetamide
SMILESCC(=O)N(C)C1CCN(CCn2c(=O)nc(-c3ccccc3)c3oc4ccc(Br)cc4c32)C1
InChIInChI=1S/C25H25BrN4O3/c1-16(31)28(2)19-10-11-29(15-19)12-13-30-23-20-14-18(26)8-9-21(20)33-24(23)22(27-25(30)32)17-6-4-3-5-7-17/h3-9,14,19H,10-13,15H2,1-2H3
InChIKeyDMSNMWXJFPUHIA-UHFFFAOYSA-N
XLogP4.12
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.40
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(8-bromo-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl)ethyl]pyrrolidin-3-yl]-N-methylacetamide?
The IUPAC name of N-[1-[2-(8-bromo-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl)ethyl]pyrrolidin-3-yl]-N-methylacetamide (CID 70843686) is N-[1-[2-(8-bromo-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl)ethyl]pyrrolidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-[1-[2-(8-bromo-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl)ethyl]pyrrolidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-[1-[2-(8-bromo-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl)ethyl]pyrrolidin-3-yl]-N-methylacetamide is CC(=O)N(C)C1CCN(CCn2c(=O)nc(-c3ccccc3)c3oc4ccc(Br)cc4c32)C1.
What is the InChIKey of N-[1-[2-(8-bromo-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl)ethyl]pyrrolidin-3-yl]-N-methylacetamide?
The InChIKey is DMSNMWXJFPUHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O3/c1-16(31)28(2)19-10-11-29(15-19)12-13-30-23-20-14-18(26)8-9-21(20)33-24(23)22(27-25(30)32)17-6-4-3-5-7-17/h3-9,14,19H,10-13,15H2,1-2H3.
What are the key properties of N-[1-[2-(8-bromo-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl)ethyl]pyrrolidin-3-yl]-N-methylacetamide?
N-[1-[2-(8-bromo-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl)ethyl]pyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 509.40 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(8-bromo-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl)ethyl]pyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 70843686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).