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

C17H12ClN3O — CID 1398121

IUPAC8-chloro-2-methyl-N-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine
SMILESCc1nc(Nc2ccccc2)c2oc3ccc(Cl)cc3c2n1
InChIInChI=1S/C17H12ClN3O/c1-10-19-15-13-9-11(18)7-8-14(13)22-16(15)17(20-10)21-12-5-3-2-4-6-12/h2-9H,1H3,(H,19,20,21)
InChIKeyAMLUHSWXJZOEPR-UHFFFAOYSA-N
MW309.76 g/mol
LogP5.08
Rot. Bonds2

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

8-chloro-2-methyl-N-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine (PubChem CID 1398121) has the molecular formula C17H12ClN3O and a molecular weight of 309.76 g/mol. Its IUPAC name is 8-chloro-2-methyl-N-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name8-chloro-2-methyl-N-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine
PubChem CID1398121
Molecular FormulaC17H12ClN3O
Molecular Weight309.76 g/mol
Exact Mass309.07
IUPAC Name8-chloro-2-methyl-N-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine
SMILESCc1nc(Nc2ccccc2)c2oc3ccc(Cl)cc3c2n1
InChIInChI=1S/C17H12ClN3O/c1-10-19-15-13-9-11(18)7-8-14(13)22-16(15)17(20-10)21-12-5-3-2-4-6-12/h2-9H,1H3,(H,19,20,21)
InChIKeyAMLUHSWXJZOEPR-UHFFFAOYSA-N
XLogP5.08
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.76
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-methyl-N-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The IUPAC name of 8-chloro-2-methyl-N-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine (CID 1398121) is 8-chloro-2-methyl-N-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 8-chloro-2-methyl-N-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 8-chloro-2-methyl-N-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine is Cc1nc(Nc2ccccc2)c2oc3ccc(Cl)cc3c2n1.
What is the InChIKey of 8-chloro-2-methyl-N-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The InChIKey is AMLUHSWXJZOEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O/c1-10-19-15-13-9-11(18)7-8-14(13)22-16(15)17(20-10)21-12-5-3-2-4-6-12/h2-9H,1H3,(H,19,20,21).
What are the key properties of 8-chloro-2-methyl-N-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine?
8-chloro-2-methyl-N-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine has a molecular weight of 309.76 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-methyl-N-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 1398121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).