6-methyl-2-(3-methylsulfonylpropylamino)pyrimidine-4-carboxylic acid

C10H15N3O4S — CID 107553393

IUPAC6-methyl-2-(3-methylsulfonylpropylamino)pyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(NCCCS(C)(=O)=O)n1
InChIInChI=1S/C10H15N3O4S/c1-7-6-8(9(14)15)13-10(12-7)11-4-3-5-18(2,16)17/h6H,3-5H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyNQSSTWAFXREPKF-UHFFFAOYSA-N
MW273.31 g/mol
LogP0.33
Rot. Bonds6

About 6-methyl-2-(3-methylsulfonylpropylamino)pyrimidine-4-carboxylic acid

6-methyl-2-(3-methylsulfonylpropylamino)pyrimidine-4-carboxylic acid (PubChem CID 107553393) has the molecular formula C10H15N3O4S and a molecular weight of 273.31 g/mol. Its IUPAC name is 6-methyl-2-(3-methylsulfonylpropylamino)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-(3-methylsulfonylpropylamino)pyrimidine-4-carboxylic acid
PubChem CID107553393
Molecular FormulaC10H15N3O4S
Molecular Weight273.31 g/mol
Exact Mass273.08
IUPAC Name6-methyl-2-(3-methylsulfonylpropylamino)pyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(NCCCS(C)(=O)=O)n1
InChIInChI=1S/C10H15N3O4S/c1-7-6-8(9(14)15)13-10(12-7)11-4-3-5-18(2,16)17/h6H,3-5H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyNQSSTWAFXREPKF-UHFFFAOYSA-N
XLogP0.33
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-hydroxy-4-methylpentyl)amino]-6-methylpyrimidine-4-carboxylic acid
CID 106162734
2-[4-(2-methoxyethoxy)butylamino]-6-methylpyrimidine-4-carboxylic acid
CID 107554351
2-(2-ethylsulfinylethylamino)-6-methylpyrimidine-4-carboxylic acid
CID 107554424
6-methyl-2-(2-thiophen-3-ylethylamino)pyrimidine-4-carboxylic acid
CID 107553518
6-methyl-2-(3-methylbut-2-enylamino)pyrimidine-4-carboxylic acid
CID 106197907
6-methyl-2-(2-methylprop-2-enylamino)pyrimidine-4-carboxylic acid
CID 107554495
2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidine-4-carboxylic acid
CID 107553220
6-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]pyrimidine-4-carboxylic acid
CID 107553402
6-methyl-2-[(5-methylpyrazin-2-yl)methylamino]pyrimidine-4-carboxylic acid
CID 107553849
2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-methylpyrimidine-4-carboxylic acid
CID 106042979
4-methoxy-6-methyl-N-(2-methylsulfonylethyl)pyrimidin-2-amine
CID 112691022
6-methyl-2-(2,2,3,3-tetrafluoropropylamino)pyrimidine-4-carboxylic acid
CID 106295667

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(3-methylsulfonylpropylamino)pyrimidine-4-carboxylic acid?
The IUPAC name of 6-methyl-2-(3-methylsulfonylpropylamino)pyrimidine-4-carboxylic acid (CID 107553393) is 6-methyl-2-(3-methylsulfonylpropylamino)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-methyl-2-(3-methylsulfonylpropylamino)pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-methyl-2-(3-methylsulfonylpropylamino)pyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(NCCCS(C)(=O)=O)n1.
What is the InChIKey of 6-methyl-2-(3-methylsulfonylpropylamino)pyrimidine-4-carboxylic acid?
The InChIKey is NQSSTWAFXREPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4S/c1-7-6-8(9(14)15)13-10(12-7)11-4-3-5-18(2,16)17/h6H,3-5H2,1-2H3,(H,14,15)(H,11,12,13).
What are the key properties of 6-methyl-2-(3-methylsulfonylpropylamino)pyrimidine-4-carboxylic acid?
6-methyl-2-(3-methylsulfonylpropylamino)pyrimidine-4-carboxylic acid has a molecular weight of 273.31 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(3-methylsulfonylpropylamino)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 107553393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).