4-(2-propylsulfonylphenyl)-1H-pyrimidine-2,4-diamine

C13H18N4O2S — CID 143232803

IUPAC4-(2-propylsulfonylphenyl)-1H-pyrimidine-2,4-diamine
SMILESCCCS(=O)(=O)c1ccccc1C1(N)C=CNC(N)=N1
InChIInChI=1S/C13H18N4O2S/c1-2-9-20(18,19)11-6-4-3-5-10(11)13(15)7-8-16-12(14)17-13/h3-8H,2,9,15H2,1H3,(H3,14,16,17)
InChIKeyJBSNBALCUHNTQU-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.41
Rot. Bonds4

About 4-(2-propylsulfonylphenyl)-1H-pyrimidine-2,4-diamine

4-(2-propylsulfonylphenyl)-1H-pyrimidine-2,4-diamine (PubChem CID 143232803) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 4-(2-propylsulfonylphenyl)-1H-pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-(2-propylsulfonylphenyl)-1H-pyrimidine-2,4-diamine
PubChem CID143232803
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name4-(2-propylsulfonylphenyl)-1H-pyrimidine-2,4-diamine
SMILESCCCS(=O)(=O)c1ccccc1C1(N)C=CNC(N)=N1
InChIInChI=1S/C13H18N4O2S/c1-2-9-20(18,19)11-6-4-3-5-10(11)13(15)7-8-16-12(14)17-13/h3-8H,2,9,15H2,1H3,(H3,14,16,17)
InChIKeyJBSNBALCUHNTQU-UHFFFAOYSA-N
XLogP0.41
TPSA110.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-propylsulfonylphenyl)-1H-pyrimidine-2,4-diamine?
The IUPAC name of 4-(2-propylsulfonylphenyl)-1H-pyrimidine-2,4-diamine (CID 143232803) is 4-(2-propylsulfonylphenyl)-1H-pyrimidine-2,4-diamine.
What is the SMILES notation for 4-(2-propylsulfonylphenyl)-1H-pyrimidine-2,4-diamine?
The canonical SMILES for 4-(2-propylsulfonylphenyl)-1H-pyrimidine-2,4-diamine is CCCS(=O)(=O)c1ccccc1C1(N)C=CNC(N)=N1.
What is the InChIKey of 4-(2-propylsulfonylphenyl)-1H-pyrimidine-2,4-diamine?
The InChIKey is JBSNBALCUHNTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-2-9-20(18,19)11-6-4-3-5-10(11)13(15)7-8-16-12(14)17-13/h3-8H,2,9,15H2,1H3,(H3,14,16,17).
What are the key properties of 4-(2-propylsulfonylphenyl)-1H-pyrimidine-2,4-diamine?
4-(2-propylsulfonylphenyl)-1H-pyrimidine-2,4-diamine has a molecular weight of 294.38 g/mol, XLogP of 0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propylsulfonylphenyl)-1H-pyrimidine-2,4-diamine is sourced from PubChem (CID 143232803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).