4-N-(3-methylsulfonylpropyl)pyrimidine-2,4,6-triamine

C8H15N5O2S — CID 80812862

IUPAC4-N-(3-methylsulfonylpropyl)pyrimidine-2,4,6-triamine
SMILESCS(=O)(=O)CCCNc1cc(N)nc(N)n1
InChIInChI=1S/C8H15N5O2S/c1-16(14,15)4-2-3-11-7-5-6(9)12-8(10)13-7/h5H,2-4H2,1H3,(H5,9,10,11,12,13)
InChIKeyXYGNXKDZXXZPHP-UHFFFAOYSA-N
MW245.31 g/mol
LogP-0.51
Rot. Bonds5

About 4-N-(3-methylsulfonylpropyl)pyrimidine-2,4,6-triamine

4-N-(3-methylsulfonylpropyl)pyrimidine-2,4,6-triamine (PubChem CID 80812862) has the molecular formula C8H15N5O2S and a molecular weight of 245.31 g/mol. Its IUPAC name is 4-N-(3-methylsulfonylpropyl)pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(3-methylsulfonylpropyl)pyrimidine-2,4,6-triamine
PubChem CID80812862
Molecular FormulaC8H15N5O2S
Molecular Weight245.31 g/mol
Exact Mass245.09
IUPAC Name4-N-(3-methylsulfonylpropyl)pyrimidine-2,4,6-triamine
SMILESCS(=O)(=O)CCCNc1cc(N)nc(N)n1
InChIInChI=1S/C8H15N5O2S/c1-16(14,15)4-2-3-11-7-5-6(9)12-8(10)13-7/h5H,2-4H2,1H3,(H5,9,10,11,12,13)
InChIKeyXYGNXKDZXXZPHP-UHFFFAOYSA-N
XLogP-0.51
TPSA123.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-4-N-(3-methylsulfonylpropyl)pyrimidine-4,6-diamine
CID 80934736
4-N-(4-aminobutyl)pyrimidine-2,4,6-triamine
CID 54487404
4-N-(2-methylsulfonylethyl)-6-N-propylpyrimidine-2,4,6-triamine
CID 80791556
2-methyl-4-N-(2-methylsulfonylethyl)pyrimidine-4,6-diamine
CID 80791666
6-chloro-2-N-(3-methylsulfonylpropyl)pyridine-2,4-diamine
CID 102809402
4-N-(2-methoxyethyl)pyrimidine-2,4,6-triamine
CID 80766455
N-[3-[(6-amino-2-propan-2-ylpyrimidin-4-yl)amino]propyl]methanesulfonamide
CID 106332318
6-chloro-4-N-[2-(2-methylsulfonylethoxy)ethyl]pyrimidine-2,4-diamine
CID 133354069
6-(2-methylsulfonylethylsulfanyl)-4-N-propylpyrimidine-2,4-diamine
CID 80883124
5,6-dimethyl-N-(3-methylsulfonylpropyl)pyrazin-2-amine
CID 114475440
4-N-(2-methylpropyl)pyrimidine-2,4,6-triamine
CID 80770441
N-[2-[(6-amino-2-cyclopropylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
CID 80967424

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-methylsulfonylpropyl)pyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(3-methylsulfonylpropyl)pyrimidine-2,4,6-triamine (CID 80812862) is 4-N-(3-methylsulfonylpropyl)pyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(3-methylsulfonylpropyl)pyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(3-methylsulfonylpropyl)pyrimidine-2,4,6-triamine is CS(=O)(=O)CCCNc1cc(N)nc(N)n1.
What is the InChIKey of 4-N-(3-methylsulfonylpropyl)pyrimidine-2,4,6-triamine?
The InChIKey is XYGNXKDZXXZPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5O2S/c1-16(14,15)4-2-3-11-7-5-6(9)12-8(10)13-7/h5H,2-4H2,1H3,(H5,9,10,11,12,13).
What are the key properties of 4-N-(3-methylsulfonylpropyl)pyrimidine-2,4,6-triamine?
4-N-(3-methylsulfonylpropyl)pyrimidine-2,4,6-triamine has a molecular weight of 245.31 g/mol, XLogP of -0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-methylsulfonylpropyl)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 80812862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).