4-N-(1-benzofuran-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine

C19H16N4O3S — CID 52947016

IUPAC4-N-(1-benzofuran-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4ccoc34)n2)c1
InChIInChI=1S/C19H16N4O3S/c1-27(24,25)15-6-3-5-14(12-15)21-19-20-10-8-17(23-19)22-16-7-2-4-13-9-11-26-18(13)16/h2-12H,1H3,(H2,20,21,22,23)
InChIKeyURINSIYUETWWNG-UHFFFAOYSA-N
MW380.43 g/mol
LogP4.11
Rot. Bonds5

About 4-N-(1-benzofuran-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine

4-N-(1-benzofuran-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 52947016) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is 4-N-(1-benzofuran-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1-benzofuran-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID52947016
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name4-N-(1-benzofuran-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4ccoc34)n2)c1
InChIInChI=1S/C19H16N4O3S/c1-27(24,25)15-6-3-5-14(12-15)21-19-20-10-8-17(23-19)22-16-7-2-4-13-9-11-26-18(13)16/h2-12H,1H3,(H2,20,21,22,23)
InChIKeyURINSIYUETWWNG-UHFFFAOYSA-N
XLogP4.11
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1-benzofuran-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1-benzofuran-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine (CID 52947016) is 4-N-(1-benzofuran-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1-benzofuran-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1-benzofuran-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine is CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4ccoc34)n2)c1.
What is the InChIKey of 4-N-(1-benzofuran-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is URINSIYUETWWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S/c1-27(24,25)15-6-3-5-14(12-15)21-19-20-10-8-17(23-19)22-16-7-2-4-13-9-11-26-18(13)16/h2-12H,1H3,(H2,20,21,22,23).
What are the key properties of 4-N-(1-benzofuran-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
4-N-(1-benzofuran-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 380.43 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-benzofuran-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 52947016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).