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

C16H12N4OS — CID 2377721

IUPAC4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine
SMILESCc1cc(C)nc(Sc2ncnc3c2oc2ccccc23)n1
InChIInChI=1S/C16H12N4OS/c1-9-7-10(2)20-16(19-9)22-15-14-13(17-8-18-15)11-5-3-4-6-12(11)21-14/h3-8H,1-2H3
InChIKeyBGAQFIRMEJINNQ-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.93
Rot. Bonds2

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

4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 2377721) has the molecular formula C16H12N4OS and a molecular weight of 308.37 g/mol. Its IUPAC name is 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID2377721
Molecular FormulaC16H12N4OS
Molecular Weight308.37 g/mol
Exact Mass308.07
IUPAC Name4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine
SMILESCc1cc(C)nc(Sc2ncnc3c2oc2ccccc23)n1
InChIInChI=1S/C16H12N4OS/c1-9-7-10(2)20-16(19-9)22-15-14-13(17-8-18-15)11-5-3-4-6-12(11)21-14/h3-8H,1-2H3
InChIKeyBGAQFIRMEJINNQ-UHFFFAOYSA-N
XLogP3.93
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine (CID 2377721) is 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine is Cc1cc(C)nc(Sc2ncnc3c2oc2ccccc23)n1.
What is the InChIKey of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is BGAQFIRMEJINNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4OS/c1-9-7-10(2)20-16(19-9)22-15-14-13(17-8-18-15)11-5-3-4-6-12(11)21-14/h3-8H,1-2H3.
What are the key properties of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine?
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 308.37 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 2377721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).