N-benzyl-8-chloro-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine

C18H14ClN3O — CID 3749039

IUPACN-benzyl-8-chloro-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine
SMILESCc1nc(NCc2ccccc2)c2oc3ccc(Cl)cc3c2n1
InChIInChI=1S/C18H14ClN3O/c1-11-21-16-14-9-13(19)7-8-15(14)23-17(16)18(22-11)20-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,20,21,22)
InChIKeyIIEUUSOPIXGXEG-UHFFFAOYSA-N
MW323.78 g/mol
LogP4.95
Rot. Bonds3

About N-benzyl-8-chloro-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine

N-benzyl-8-chloro-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine (PubChem CID 3749039) has the molecular formula C18H14ClN3O and a molecular weight of 323.78 g/mol. Its IUPAC name is N-benzyl-8-chloro-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-8-chloro-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine
PubChem CID3749039
Molecular FormulaC18H14ClN3O
Molecular Weight323.78 g/mol
Exact Mass323.08
IUPAC NameN-benzyl-8-chloro-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine
SMILESCc1nc(NCc2ccccc2)c2oc3ccc(Cl)cc3c2n1
InChIInChI=1S/C18H14ClN3O/c1-11-21-16-14-9-13(19)7-8-15(14)23-17(16)18(22-11)20-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,20,21,22)
InChIKeyIIEUUSOPIXGXEG-UHFFFAOYSA-N
XLogP4.95
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-8-chloro-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-benzyl-8-chloro-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine (CID 3749039) is N-benzyl-8-chloro-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-benzyl-8-chloro-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-benzyl-8-chloro-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine is Cc1nc(NCc2ccccc2)c2oc3ccc(Cl)cc3c2n1.
What is the InChIKey of N-benzyl-8-chloro-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The InChIKey is IIEUUSOPIXGXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O/c1-11-21-16-14-9-13(19)7-8-15(14)23-17(16)18(22-11)20-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,20,21,22).
What are the key properties of N-benzyl-8-chloro-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine?
N-benzyl-8-chloro-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine has a molecular weight of 323.78 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-8-chloro-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 3749039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).