1-[4-[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzofuro[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C25H28N4O2 — CID 164766116

IUPAC1-[4-[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzofuro[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(CCc3ccccc3)nc3oc4c(c23)CCCC4)CC1
InChIInChI=1S/C25H28N4O2/c1-2-22(30)28-14-16-29(17-15-28)24-23-19-10-6-7-11-20(19)31-25(23)27-21(26-24)13-12-18-8-4-3-5-9-18/h2-5,8-9H,1,6-7,10-17H2
InChIKeyXJIWQPUIMKGVOS-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.72
Rot. Bonds5

About 1-[4-[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzofuro[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzofuro[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 164766116) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-[4-[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzofuro[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzofuro[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID164766116
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name1-[4-[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzofuro[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(CCc3ccccc3)nc3oc4c(c23)CCCC4)CC1
InChIInChI=1S/C25H28N4O2/c1-2-22(30)28-14-16-29(17-15-28)24-23-19-10-6-7-11-20(19)31-25(23)27-21(26-24)13-12-18-8-4-3-5-9-18/h2-5,8-9H,1,6-7,10-17H2
InChIKeyXJIWQPUIMKGVOS-UHFFFAOYSA-N
XLogP3.72
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzofuro[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzofuro[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 164766116) is 1-[4-[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzofuro[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzofuro[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzofuro[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(CCc3ccccc3)nc3oc4c(c23)CCCC4)CC1.
What is the InChIKey of 1-[4-[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzofuro[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is XJIWQPUIMKGVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-2-22(30)28-14-16-29(17-15-28)24-23-19-10-6-7-11-20(19)31-25(23)27-21(26-24)13-12-18-8-4-3-5-9-18/h2-5,8-9H,1,6-7,10-17H2.
What are the key properties of 1-[4-[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzofuro[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzofuro[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 416.53 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzofuro[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164766116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).