2-ethyl-4-[4-(3-methylphenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine

C23H25N4O+ — CID 4871666

IUPAC2-ethyl-4-[4-(3-methylphenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESCCc1nc(N2CC[NH+](c3cccc(C)c3)CC2)c2oc3ccccc3c2n1
InChIInChI=1S/C23H24N4O/c1-3-20-24-21-18-9-4-5-10-19(18)28-22(21)23(25-20)27-13-11-26(12-14-27)17-8-6-7-16(2)15-17/h4-10,15H,3,11-14H2,1-2H3/p+1
InChIKeyLKJQAHMLOXXPOD-UHFFFAOYSA-O
MW373.48 g/mol
LogP3.28
Rot. Bonds3

About 2-ethyl-4-[4-(3-methylphenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine

2-ethyl-4-[4-(3-methylphenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 4871666) has the molecular formula C23H25N4O+ and a molecular weight of 373.48 g/mol. Its IUPAC name is 2-ethyl-4-[4-(3-methylphenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-ethyl-4-[4-(3-methylphenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID4871666
Molecular FormulaC23H25N4O+
Molecular Weight373.48 g/mol
Exact Mass373.20
IUPAC Name2-ethyl-4-[4-(3-methylphenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESCCc1nc(N2CC[NH+](c3cccc(C)c3)CC2)c2oc3ccccc3c2n1
InChIInChI=1S/C23H24N4O/c1-3-20-24-21-18-9-4-5-10-19(18)28-22(21)23(25-20)27-13-11-26(12-14-27)17-8-6-7-16(2)15-17/h4-10,15H,3,11-14H2,1-2H3/p+1
InChIKeyLKJQAHMLOXXPOD-UHFFFAOYSA-O
XLogP3.28
TPSA46.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[4-(3-methylphenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-ethyl-4-[4-(3-methylphenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 4871666) is 2-ethyl-4-[4-(3-methylphenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-ethyl-4-[4-(3-methylphenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-ethyl-4-[4-(3-methylphenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine is CCc1nc(N2CC[NH+](c3cccc(C)c3)CC2)c2oc3ccccc3c2n1.
What is the InChIKey of 2-ethyl-4-[4-(3-methylphenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is LKJQAHMLOXXPOD-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24N4O/c1-3-20-24-21-18-9-4-5-10-19(18)28-22(21)23(25-20)27-13-11-26(12-14-27)17-8-6-7-16(2)15-17/h4-10,15H,3,11-14H2,1-2H3/p+1.
What are the key properties of 2-ethyl-4-[4-(3-methylphenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
2-ethyl-4-[4-(3-methylphenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 373.48 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[4-(3-methylphenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 4871666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).