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

C18H16N4O4S — CID 52949373

IUPAC4-N-(1,3-benzodioxol-4-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4c3OCO4)n2)c1
InChIInChI=1S/C18H16N4O4S/c1-27(23,24)13-5-2-4-12(10-13)20-18-19-9-8-16(22-18)21-14-6-3-7-15-17(14)26-11-25-15/h2-10H,11H2,1H3,(H2,19,20,21,22)
InChIKeyYZQWWQPQOLRGER-UHFFFAOYSA-N
MW384.42 g/mol
LogP3.10
Rot. Bonds5

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

4-N-(1,3-benzodioxol-4-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 52949373) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-4-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-4-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID52949373
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC Name4-N-(1,3-benzodioxol-4-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4c3OCO4)n2)c1
InChIInChI=1S/C18H16N4O4S/c1-27(23,24)13-5-2-4-12(10-13)20-18-19-9-8-16(22-18)21-14-6-3-7-15-17(14)26-11-25-15/h2-10H,11H2,1H3,(H2,19,20,21,22)
InChIKeyYZQWWQPQOLRGER-UHFFFAOYSA-N
XLogP3.10
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-4-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-4-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine (CID 52949373) is 4-N-(1,3-benzodioxol-4-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-4-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-4-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine is CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4c3OCO4)n2)c1.
What is the InChIKey of 4-N-(1,3-benzodioxol-4-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is YZQWWQPQOLRGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c1-27(23,24)13-5-2-4-12(10-13)20-18-19-9-8-16(22-18)21-14-6-3-7-15-17(14)26-11-25-15/h2-10H,11H2,1H3,(H2,19,20,21,22).
What are the key properties of 4-N-(1,3-benzodioxol-4-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
4-N-(1,3-benzodioxol-4-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 384.42 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-4-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 52949373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).