4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine

C21H22N6O — CID 663675

IUPAC4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine
SMILESCc1cc(C)nc(N2CCN(c3nc(C)nc4c3oc3ccccc34)CC2)n1
InChIInChI=1S/C21H22N6O/c1-13-12-14(2)23-21(22-13)27-10-8-26(9-11-27)20-19-18(24-15(3)25-20)16-6-4-5-7-17(16)28-19/h4-7,12H,8-11H2,1-3H3
InChIKeyCKFRCYJNWDOPEJ-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.42
Rot. Bonds2

About 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine

4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 663675) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID663675
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine
SMILESCc1cc(C)nc(N2CCN(c3nc(C)nc4c3oc3ccccc34)CC2)n1
InChIInChI=1S/C21H22N6O/c1-13-12-14(2)23-21(22-13)27-10-8-26(9-11-27)20-19-18(24-15(3)25-20)16-6-4-5-7-17(16)28-19/h4-7,12H,8-11H2,1-3H3
InChIKeyCKFRCYJNWDOPEJ-UHFFFAOYSA-N
XLogP3.42
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine (CID 663675) is 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine is Cc1cc(C)nc(N2CCN(c3nc(C)nc4c3oc3ccccc34)CC2)n1.
What is the InChIKey of 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is CKFRCYJNWDOPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-13-12-14(2)23-21(22-13)27-10-8-26(9-11-27)20-19-18(24-15(3)25-20)16-6-4-5-7-17(16)28-19/h4-7,12H,8-11H2,1-3H3.
What are the key properties of 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine?
4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 374.45 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 663675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).