8-chloro-2-methyl-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidine

C16H17ClN4O — CID 3934857

IUPAC8-chloro-2-methyl-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESCc1nc(N2CCN(C)CC2)c2oc3ccc(Cl)cc3c2n1
InChIInChI=1S/C16H17ClN4O/c1-10-18-14-12-9-11(17)3-4-13(12)22-15(14)16(19-10)21-7-5-20(2)6-8-21/h3-4,9H,5-8H2,1-2H3
InChIKeyGUJLUPNSRRNJKP-UHFFFAOYSA-N
MW316.79 g/mol
LogP3.09
Rot. Bonds1

About 8-chloro-2-methyl-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidine

8-chloro-2-methyl-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 3934857) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is 8-chloro-2-methyl-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name8-chloro-2-methyl-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID3934857
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC Name8-chloro-2-methyl-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESCc1nc(N2CCN(C)CC2)c2oc3ccc(Cl)cc3c2n1
InChIInChI=1S/C16H17ClN4O/c1-10-18-14-12-9-11(17)3-4-13(12)22-15(14)16(19-10)21-7-5-20(2)6-8-21/h3-4,9H,5-8H2,1-2H3
InChIKeyGUJLUPNSRRNJKP-UHFFFAOYSA-N
XLogP3.09
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-methyl-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 8-chloro-2-methyl-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 3934857) is 8-chloro-2-methyl-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 8-chloro-2-methyl-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 8-chloro-2-methyl-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidine is Cc1nc(N2CCN(C)CC2)c2oc3ccc(Cl)cc3c2n1.
What is the InChIKey of 8-chloro-2-methyl-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is GUJLUPNSRRNJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O/c1-10-18-14-12-9-11(17)3-4-13(12)22-15(14)16(19-10)21-7-5-20(2)6-8-21/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 8-chloro-2-methyl-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidine?
8-chloro-2-methyl-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 316.79 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-methyl-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 3934857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).