4-[2-[methyl(methylsulfonyl)amino]ethylamino]pyrimidine-5-carboxylic acid

C9H14N4O4S — CID 72891695

IUPAC4-[2-[methyl(methylsulfonyl)amino]ethylamino]pyrimidine-5-carboxylic acid
SMILESCN(CCNc1ncncc1C(=O)O)S(C)(=O)=O
InChIInChI=1S/C9H14N4O4S/c1-13(18(2,16)17)4-3-11-8-7(9(14)15)5-10-6-12-8/h5-6H,3-4H2,1-2H3,(H,14,15)(H,10,11,12)
InChIKeyQWQDNZRRVTZUBZ-UHFFFAOYSA-N
MW274.30 g/mol
LogP-0.52
Rot. Bonds6

About 4-[2-[methyl(methylsulfonyl)amino]ethylamino]pyrimidine-5-carboxylic acid

4-[2-[methyl(methylsulfonyl)amino]ethylamino]pyrimidine-5-carboxylic acid (PubChem CID 72891695) has the molecular formula C9H14N4O4S and a molecular weight of 274.30 g/mol. Its IUPAC name is 4-[2-[methyl(methylsulfonyl)amino]ethylamino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-[methyl(methylsulfonyl)amino]ethylamino]pyrimidine-5-carboxylic acid
PubChem CID72891695
Molecular FormulaC9H14N4O4S
Molecular Weight274.30 g/mol
Exact Mass274.07
IUPAC Name4-[2-[methyl(methylsulfonyl)amino]ethylamino]pyrimidine-5-carboxylic acid
SMILESCN(CCNc1ncncc1C(=O)O)S(C)(=O)=O
InChIInChI=1S/C9H14N4O4S/c1-13(18(2,16)17)4-3-11-8-7(9(14)15)5-10-6-12-8/h5-6H,3-4H2,1-2H3,(H,14,15)(H,10,11,12)
InChIKeyQWQDNZRRVTZUBZ-UHFFFAOYSA-N
XLogP-0.52
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[methyl(methylsulfonyl)amino]ethylamino]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[2-[methyl(methylsulfonyl)amino]ethylamino]pyrimidine-5-carboxylic acid (CID 72891695) is 4-[2-[methyl(methylsulfonyl)amino]ethylamino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[2-[methyl(methylsulfonyl)amino]ethylamino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[2-[methyl(methylsulfonyl)amino]ethylamino]pyrimidine-5-carboxylic acid is CN(CCNc1ncncc1C(=O)O)S(C)(=O)=O.
What is the InChIKey of 4-[2-[methyl(methylsulfonyl)amino]ethylamino]pyrimidine-5-carboxylic acid?
The InChIKey is QWQDNZRRVTZUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4S/c1-13(18(2,16)17)4-3-11-8-7(9(14)15)5-10-6-12-8/h5-6H,3-4H2,1-2H3,(H,14,15)(H,10,11,12).
What are the key properties of 4-[2-[methyl(methylsulfonyl)amino]ethylamino]pyrimidine-5-carboxylic acid?
4-[2-[methyl(methylsulfonyl)amino]ethylamino]pyrimidine-5-carboxylic acid has a molecular weight of 274.30 g/mol, XLogP of -0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[methyl(methylsulfonyl)amino]ethylamino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 72891695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).