1,3-diethyl-5-[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]benzimidazol-2-one

C18H20N4O2S — CID 46304633

IUPAC1,3-diethyl-5-[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]benzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc(C(=O)CSc3cc(C)ncn3)ccc21
InChIInChI=1S/C18H20N4O2S/c1-4-21-14-7-6-13(9-15(14)22(5-2)18(21)24)16(23)10-25-17-8-12(3)19-11-20-17/h6-9,11H,4-5,10H2,1-3H3
InChIKeyOJSQRDMXAMDIBH-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.92
Rot. Bonds6

About 1,3-diethyl-5-[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]benzimidazol-2-one

1,3-diethyl-5-[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]benzimidazol-2-one (PubChem CID 46304633) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 1,3-diethyl-5-[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-diethyl-5-[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]benzimidazol-2-one
PubChem CID46304633
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name1,3-diethyl-5-[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]benzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc(C(=O)CSc3cc(C)ncn3)ccc21
InChIInChI=1S/C18H20N4O2S/c1-4-21-14-7-6-13(9-15(14)22(5-2)18(21)24)16(23)10-25-17-8-12(3)19-11-20-17/h6-9,11H,4-5,10H2,1-3H3
InChIKeyOJSQRDMXAMDIBH-UHFFFAOYSA-N
XLogP2.92
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-5-[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]benzimidazol-2-one?
The IUPAC name of 1,3-diethyl-5-[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]benzimidazol-2-one (CID 46304633) is 1,3-diethyl-5-[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]benzimidazol-2-one.
What is the SMILES notation for 1,3-diethyl-5-[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]benzimidazol-2-one?
The canonical SMILES for 1,3-diethyl-5-[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]benzimidazol-2-one is CCn1c(=O)n(CC)c2cc(C(=O)CSc3cc(C)ncn3)ccc21.
What is the InChIKey of 1,3-diethyl-5-[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]benzimidazol-2-one?
The InChIKey is OJSQRDMXAMDIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-4-21-14-7-6-13(9-15(14)22(5-2)18(21)24)16(23)10-25-17-8-12(3)19-11-20-17/h6-9,11H,4-5,10H2,1-3H3.
What are the key properties of 1,3-diethyl-5-[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]benzimidazol-2-one?
1,3-diethyl-5-[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]benzimidazol-2-one has a molecular weight of 356.45 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]benzimidazol-2-one is sourced from PubChem (CID 46304633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).