8-bromo-2-[3-[2-(cyclohexylamino)propan-2-yl]phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

C25H26BrN3O2 — CID 143831091

IUPAC8-bromo-2-[3-[2-(cyclohexylamino)propan-2-yl]phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCC(C)(NC1CCCCC1)c1cccc(-c2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)c1
InChIInChI=1S/C25H26BrN3O2/c1-25(2,29-18-9-4-3-5-10-18)16-8-6-7-15(13-16)23-27-21-19-14-17(26)11-12-20(19)31-22(21)24(30)28-23/h6-8,11-14,18,29H,3-5,9-10H2,1-2H3,(H,27,28,30)
InChIKeyYFJVYCNFEGXNKF-UHFFFAOYSA-N
MW480.41 g/mol
LogP6.26
Rot. Bonds4

About 8-bromo-2-[3-[2-(cyclohexylamino)propan-2-yl]phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

8-bromo-2-[3-[2-(cyclohexylamino)propan-2-yl]phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 143831091) has the molecular formula C25H26BrN3O2 and a molecular weight of 480.41 g/mol. Its IUPAC name is 8-bromo-2-[3-[2-(cyclohexylamino)propan-2-yl]phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-bromo-2-[3-[2-(cyclohexylamino)propan-2-yl]phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID143831091
Molecular FormulaC25H26BrN3O2
Molecular Weight480.41 g/mol
Exact Mass479.12
IUPAC Name8-bromo-2-[3-[2-(cyclohexylamino)propan-2-yl]phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCC(C)(NC1CCCCC1)c1cccc(-c2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)c1
InChIInChI=1S/C25H26BrN3O2/c1-25(2,29-18-9-4-3-5-10-18)16-8-6-7-15(13-16)23-27-21-19-14-17(26)11-12-20(19)31-22(21)24(30)28-23/h6-8,11-14,18,29H,3-5,9-10H2,1-2H3,(H,27,28,30)
InChIKeyYFJVYCNFEGXNKF-UHFFFAOYSA-N
XLogP6.26
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.41
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-[3-[2-(cyclohexylamino)propan-2-yl]phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-bromo-2-[3-[2-(cyclohexylamino)propan-2-yl]phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 143831091) is 8-bromo-2-[3-[2-(cyclohexylamino)propan-2-yl]phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-bromo-2-[3-[2-(cyclohexylamino)propan-2-yl]phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-bromo-2-[3-[2-(cyclohexylamino)propan-2-yl]phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is CC(C)(NC1CCCCC1)c1cccc(-c2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)c1.
What is the InChIKey of 8-bromo-2-[3-[2-(cyclohexylamino)propan-2-yl]phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is YFJVYCNFEGXNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN3O2/c1-25(2,29-18-9-4-3-5-10-18)16-8-6-7-15(13-16)23-27-21-19-14-17(26)11-12-20(19)31-22(21)24(30)28-23/h6-8,11-14,18,29H,3-5,9-10H2,1-2H3,(H,27,28,30).
What are the key properties of 8-bromo-2-[3-[2-(cyclohexylamino)propan-2-yl]phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
8-bromo-2-[3-[2-(cyclohexylamino)propan-2-yl]phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 480.41 g/mol, XLogP of 6.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-[3-[2-(cyclohexylamino)propan-2-yl]phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 143831091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).