4-amino-6-methyl-2-(methylsulfanylmethyl)pyrimidine-5-carboxylic acid

C8H11N3O2S — CID 116647398

IUPAC4-amino-6-methyl-2-(methylsulfanylmethyl)pyrimidine-5-carboxylic acid
SMILESCSCc1nc(C)c(C(=O)O)c(N)n1
InChIInChI=1S/C8H11N3O2S/c1-4-6(8(12)13)7(9)11-5(10-4)3-14-2/h3H2,1-2H3,(H,12,13)(H2,9,10,11)
InChIKeyLTMOVKFMGKXHPH-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.93
Rot. Bonds3

About 4-amino-6-methyl-2-(methylsulfanylmethyl)pyrimidine-5-carboxylic acid

4-amino-6-methyl-2-(methylsulfanylmethyl)pyrimidine-5-carboxylic acid (PubChem CID 116647398) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is 4-amino-6-methyl-2-(methylsulfanylmethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-6-methyl-2-(methylsulfanylmethyl)pyrimidine-5-carboxylic acid
PubChem CID116647398
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC Name4-amino-6-methyl-2-(methylsulfanylmethyl)pyrimidine-5-carboxylic acid
SMILESCSCc1nc(C)c(C(=O)O)c(N)n1
InChIInChI=1S/C8H11N3O2S/c1-4-6(8(12)13)7(9)11-5(10-4)3-14-2/h3H2,1-2H3,(H,12,13)(H2,9,10,11)
InChIKeyLTMOVKFMGKXHPH-UHFFFAOYSA-N
XLogP0.93
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-methyl-2-(methylsulfanylmethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-amino-6-methyl-2-(methylsulfanylmethyl)pyrimidine-5-carboxylic acid (CID 116647398) is 4-amino-6-methyl-2-(methylsulfanylmethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-amino-6-methyl-2-(methylsulfanylmethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-amino-6-methyl-2-(methylsulfanylmethyl)pyrimidine-5-carboxylic acid is CSCc1nc(C)c(C(=O)O)c(N)n1.
What is the InChIKey of 4-amino-6-methyl-2-(methylsulfanylmethyl)pyrimidine-5-carboxylic acid?
The InChIKey is LTMOVKFMGKXHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S/c1-4-6(8(12)13)7(9)11-5(10-4)3-14-2/h3H2,1-2H3,(H,12,13)(H2,9,10,11).
What are the key properties of 4-amino-6-methyl-2-(methylsulfanylmethyl)pyrimidine-5-carboxylic acid?
4-amino-6-methyl-2-(methylsulfanylmethyl)pyrimidine-5-carboxylic acid has a molecular weight of 213.26 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-methyl-2-(methylsulfanylmethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 116647398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).