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

C11H17N3O2S — CID 116647312

IUPAC4-amino-6-methyl-2-(2-methylpropylsulfanylmethyl)pyrimidine-5-carboxylic acid
SMILESCc1nc(CSCC(C)C)nc(N)c1C(=O)O
InChIInChI=1S/C11H17N3O2S/c1-6(2)4-17-5-8-13-7(3)9(11(15)16)10(12)14-8/h6H,4-5H2,1-3H3,(H,15,16)(H2,12,13,14)
InChIKeyDOTDWYQUANMMAB-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.95
Rot. Bonds5

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

4-amino-6-methyl-2-(2-methylpropylsulfanylmethyl)pyrimidine-5-carboxylic acid (PubChem CID 116647312) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 4-amino-6-methyl-2-(2-methylpropylsulfanylmethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-6-methyl-2-(2-methylpropylsulfanylmethyl)pyrimidine-5-carboxylic acid
PubChem CID116647312
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name4-amino-6-methyl-2-(2-methylpropylsulfanylmethyl)pyrimidine-5-carboxylic acid
SMILESCc1nc(CSCC(C)C)nc(N)c1C(=O)O
InChIInChI=1S/C11H17N3O2S/c1-6(2)4-17-5-8-13-7(3)9(11(15)16)10(12)14-8/h6H,4-5H2,1-3H3,(H,15,16)(H2,12,13,14)
InChIKeyDOTDWYQUANMMAB-UHFFFAOYSA-N
XLogP1.95
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-6-methyl-2-(propan-2-ylsulfanylmethyl)pyrimidine-5-carboxylic acid
CID 116647424
4-amino-6-methyl-2-(methylsulfanylmethyl)pyrimidine-5-carboxylic acid
CID 116647398
3-[4,6-dimethyl-2-(2-methylpropylsulfanylmethyl)pyrimidin-5-yl]-2-methylpropanoic acid
CID 65293662
ethyl 4-amino-6-methyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylate
CID 116647749
4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylic acid
CID 65129168
4-amino-2-(cyclopropylmethyl)-6-methylpyrimidine-5-carboxylic acid
CID 116647476
4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-methylpyrimidine-5-carboxylic acid
CID 103151376
methyl 4-amino-6-methyl-2-(2-methylpropyl)pyrimidine-5-carboxylate
CID 116647606
2,4-dimethyl-6-(2-methylpropylsulfanyl)pyrimidine-5-carboxylic acid
CID 16770418
2-[4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidin-5-yl]propanoic acid
CID 65129167
ethyl 4-amino-6-methyl-2-(phenylsulfanylmethyl)pyrimidine-5-carboxylate
CID 116647714
2-[4,6-dimethyl-2-(2-methylpropylsulfanylmethyl)pyrimidin-5-yl]-N-propan-2-ylpropan-1-amine
CID 65137564

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-methyl-2-(2-methylpropylsulfanylmethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-amino-6-methyl-2-(2-methylpropylsulfanylmethyl)pyrimidine-5-carboxylic acid (CID 116647312) is 4-amino-6-methyl-2-(2-methylpropylsulfanylmethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-amino-6-methyl-2-(2-methylpropylsulfanylmethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-amino-6-methyl-2-(2-methylpropylsulfanylmethyl)pyrimidine-5-carboxylic acid is Cc1nc(CSCC(C)C)nc(N)c1C(=O)O.
What is the InChIKey of 4-amino-6-methyl-2-(2-methylpropylsulfanylmethyl)pyrimidine-5-carboxylic acid?
The InChIKey is DOTDWYQUANMMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-6(2)4-17-5-8-13-7(3)9(11(15)16)10(12)14-8/h6H,4-5H2,1-3H3,(H,15,16)(H2,12,13,14).
What are the key properties of 4-amino-6-methyl-2-(2-methylpropylsulfanylmethyl)pyrimidine-5-carboxylic acid?
4-amino-6-methyl-2-(2-methylpropylsulfanylmethyl)pyrimidine-5-carboxylic acid has a molecular weight of 255.34 g/mol, XLogP of 1.95, 5 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-(2-methylpropylsulfanylmethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 116647312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).