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

C22H23N4O+ — CID 4918092

IUPAC4-[4-(2,3-dimethylphenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESCc1cccc([NH+]2CCN(c3ncnc4c3oc3ccccc34)CC2)c1C
InChIInChI=1S/C22H22N4O/c1-15-6-5-8-18(16(15)2)25-10-12-26(13-11-25)22-21-20(23-14-24-22)17-7-3-4-9-19(17)27-21/h3-9,14H,10-13H2,1-2H3/p+1
InChIKeyDHKCQIXAKSEODA-UHFFFAOYSA-O
MW359.45 g/mol
LogP3.03
Rot. Bonds2

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

4-[4-(2,3-dimethylphenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 4918092) has the molecular formula C22H23N4O+ and a molecular weight of 359.45 g/mol. Its IUPAC name is 4-[4-(2,3-dimethylphenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(2,3-dimethylphenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID4918092
Molecular FormulaC22H23N4O+
Molecular Weight359.45 g/mol
Exact Mass359.19
IUPAC Name4-[4-(2,3-dimethylphenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESCc1cccc([NH+]2CCN(c3ncnc4c3oc3ccccc34)CC2)c1C
InChIInChI=1S/C22H22N4O/c1-15-6-5-8-18(16(15)2)25-10-12-26(13-11-25)22-21-20(23-14-24-22)17-7-3-4-9-19(17)27-21/h3-9,14H,10-13H2,1-2H3/p+1
InChIKeyDHKCQIXAKSEODA-UHFFFAOYSA-O
XLogP3.03
TPSA46.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dimethylphenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-[4-(2,3-dimethylphenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 4918092) is 4-[4-(2,3-dimethylphenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-[4-(2,3-dimethylphenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-[4-(2,3-dimethylphenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine is Cc1cccc([NH+]2CCN(c3ncnc4c3oc3ccccc34)CC2)c1C.
What is the InChIKey of 4-[4-(2,3-dimethylphenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is DHKCQIXAKSEODA-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22N4O/c1-15-6-5-8-18(16(15)2)25-10-12-26(13-11-25)22-21-20(23-14-24-22)17-7-3-4-9-19(17)27-21/h3-9,14H,10-13H2,1-2H3/p+1.
What are the key properties of 4-[4-(2,3-dimethylphenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
4-[4-(2,3-dimethylphenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 359.45 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dimethylphenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 4918092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).