4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine

C23H22N6O — CID 664972

IUPAC4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine
SMILESCc1nc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)c2oc3ccccc3c2n1
InChIInChI=1S/C23H22N6O/c1-15-24-21-16-6-2-5-9-19(16)30-22(21)23(25-15)29-12-10-28(11-13-29)14-20-26-17-7-3-4-8-18(17)27-20/h2-9H,10-14H2,1H3,(H,26,27)
InChIKeyZDXUUJBEVOTKDG-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.88
Rot. Bonds3

About 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine

4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 664972) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID664972
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine
SMILESCc1nc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)c2oc3ccccc3c2n1
InChIInChI=1S/C23H22N6O/c1-15-24-21-16-6-2-5-9-19(16)30-22(21)23(25-15)29-12-10-28(11-13-29)14-20-26-17-7-3-4-8-18(17)27-20/h2-9H,10-14H2,1H3,(H,26,27)
InChIKeyZDXUUJBEVOTKDG-UHFFFAOYSA-N
XLogP3.88
TPSA74.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine (CID 664972) is 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine is Cc1nc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)c2oc3ccccc3c2n1.
What is the InChIKey of 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is ZDXUUJBEVOTKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c1-15-24-21-16-6-2-5-9-19(16)30-22(21)23(25-15)29-12-10-28(11-13-29)14-20-26-17-7-3-4-8-18(17)27-20/h2-9H,10-14H2,1H3,(H,26,27).
What are the key properties of 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine?
4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 398.47 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 664972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).