2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine

C13H13ClN4OS — CID 66360415

IUPAC2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCC2Cc3cc(Cl)ccc3O2)n1
InChIInChI=1S/C13H13ClN4OS/c14-8-1-2-10-7(3-8)4-9(19-10)6-20-13-17-11(15)5-12(16)18-13/h1-3,5,9H,4,6H2,(H4,15,16,17,18)
InChIKeySUWKENOOTYVBCJ-UHFFFAOYSA-N
MW308.79 g/mol
LogP2.39
Rot. Bonds3

About 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine

2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 66360415) has the molecular formula C13H13ClN4OS and a molecular weight of 308.79 g/mol. Its IUPAC name is 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine
PubChem CID66360415
Molecular FormulaC13H13ClN4OS
Molecular Weight308.79 g/mol
Exact Mass308.05
IUPAC Name2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCC2Cc3cc(Cl)ccc3O2)n1
InChIInChI=1S/C13H13ClN4OS/c14-8-1-2-10-7(3-8)4-9(19-10)6-20-13-17-11(15)5-12(16)18-13/h1-3,5,9H,4,6H2,(H4,15,16,17,18)
InChIKeySUWKENOOTYVBCJ-UHFFFAOYSA-N
XLogP2.39
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine (CID 66360415) is 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine is Nc1cc(N)nc(SCC2Cc3cc(Cl)ccc3O2)n1.
What is the InChIKey of 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine?
The InChIKey is SUWKENOOTYVBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4OS/c14-8-1-2-10-7(3-8)4-9(19-10)6-20-13-17-11(15)5-12(16)18-13/h1-3,5,9H,4,6H2,(H4,15,16,17,18).
What are the key properties of 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine?
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 308.79 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 66360415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).