2-(1-amino-3-phenylpropyl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

C19H16BrN3O2 — CID 143830998

IUPAC2-(1-amino-3-phenylpropyl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESNC(CCc1ccccc1)c1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1
InChIInChI=1S/C19H16BrN3O2/c20-12-7-9-15-13(10-12)16-17(25-15)19(24)23-18(22-16)14(21)8-6-11-4-2-1-3-5-11/h1-5,7,9-10,14H,6,8,21H2,(H,22,23,24)
InChIKeyOBZXSCOLMQMTRT-UHFFFAOYSA-N
MW398.26 g/mol
LogP4.06
Rot. Bonds4

About 2-(1-amino-3-phenylpropyl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

2-(1-amino-3-phenylpropyl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 143830998) has the molecular formula C19H16BrN3O2 and a molecular weight of 398.26 g/mol. Its IUPAC name is 2-(1-amino-3-phenylpropyl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1-amino-3-phenylpropyl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID143830998
Molecular FormulaC19H16BrN3O2
Molecular Weight398.26 g/mol
Exact Mass397.04
IUPAC Name2-(1-amino-3-phenylpropyl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESNC(CCc1ccccc1)c1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1
InChIInChI=1S/C19H16BrN3O2/c20-12-7-9-15-13(10-12)16-17(25-15)19(24)23-18(22-16)14(21)8-6-11-4-2-1-3-5-11/h1-5,7,9-10,14H,6,8,21H2,(H,22,23,24)
InChIKeyOBZXSCOLMQMTRT-UHFFFAOYSA-N
XLogP4.06
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-3-phenylpropyl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-(1-amino-3-phenylpropyl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 143830998) is 2-(1-amino-3-phenylpropyl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1-amino-3-phenylpropyl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-(1-amino-3-phenylpropyl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is NC(CCc1ccccc1)c1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1.
What is the InChIKey of 2-(1-amino-3-phenylpropyl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is OBZXSCOLMQMTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O2/c20-12-7-9-15-13(10-12)16-17(25-15)19(24)23-18(22-16)14(21)8-6-11-4-2-1-3-5-11/h1-5,7,9-10,14H,6,8,21H2,(H,22,23,24).
What are the key properties of 2-(1-amino-3-phenylpropyl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
2-(1-amino-3-phenylpropyl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 398.26 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-3-phenylpropyl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 143830998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).