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

C24H24N4O2S — CID 46304851

IUPAC1,3-diethyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoyl]benzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc(C(=O)C(C)Sc3cc(-c4ccccc4)ncn3)ccc21
InChIInChI=1S/C24H24N4O2S/c1-4-27-20-12-11-18(13-21(20)28(5-2)24(27)30)23(29)16(3)31-22-14-19(25-15-26-22)17-9-7-6-8-10-17/h6-16H,4-5H2,1-3H3
InChIKeyXCTKNHKIYDVQLH-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.66
Rot. Bonds7

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

1,3-diethyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoyl]benzimidazol-2-one (PubChem CID 46304851) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is 1,3-diethyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoyl]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-diethyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoyl]benzimidazol-2-one
PubChem CID46304851
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC Name1,3-diethyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoyl]benzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc(C(=O)C(C)Sc3cc(-c4ccccc4)ncn3)ccc21
InChIInChI=1S/C24H24N4O2S/c1-4-27-20-12-11-18(13-21(20)28(5-2)24(27)30)23(29)16(3)31-22-14-19(25-15-26-22)17-9-7-6-8-10-17/h6-16H,4-5H2,1-3H3
InChIKeyXCTKNHKIYDVQLH-UHFFFAOYSA-N
XLogP4.66
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.66
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-phenylpyrimidin-4-yl)sulfanylpropanoyl]benzimidazol-2-one?
The IUPAC name of 1,3-diethyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoyl]benzimidazol-2-one (CID 46304851) is 1,3-diethyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoyl]benzimidazol-2-one.
What is the SMILES notation for 1,3-diethyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoyl]benzimidazol-2-one?
The canonical SMILES for 1,3-diethyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoyl]benzimidazol-2-one is CCn1c(=O)n(CC)c2cc(C(=O)C(C)Sc3cc(-c4ccccc4)ncn3)ccc21.
What is the InChIKey of 1,3-diethyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoyl]benzimidazol-2-one?
The InChIKey is XCTKNHKIYDVQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-4-27-20-12-11-18(13-21(20)28(5-2)24(27)30)23(29)16(3)31-22-14-19(25-15-26-22)17-9-7-6-8-10-17/h6-16H,4-5H2,1-3H3.
What are the key properties of 1,3-diethyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoyl]benzimidazol-2-one?
1,3-diethyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoyl]benzimidazol-2-one has a molecular weight of 432.55 g/mol, XLogP of 4.66, 7 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-phenylpyrimidin-4-yl)sulfanylpropanoyl]benzimidazol-2-one is sourced from PubChem (CID 46304851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).