4-[(4-hydroxy-4-methyloxolan-3-yl)amino]-2-methylsulfanylpyrimidine-5-carboxylic acid

C11H15N3O4S — CID 138595290

IUPAC4-[(4-hydroxy-4-methyloxolan-3-yl)amino]-2-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1ncc(C(=O)O)c(NC2COCC2(C)O)n1
InChIInChI=1S/C11H15N3O4S/c1-11(17)5-18-4-7(11)13-8-6(9(15)16)3-12-10(14-8)19-2/h3,7,17H,4-5H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyGTWLXFJSYQBLCW-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.46
Rot. Bonds4

About 4-[(4-hydroxy-4-methyloxolan-3-yl)amino]-2-methylsulfanylpyrimidine-5-carboxylic acid

4-[(4-hydroxy-4-methyloxolan-3-yl)amino]-2-methylsulfanylpyrimidine-5-carboxylic acid (PubChem CID 138595290) has the molecular formula C11H15N3O4S and a molecular weight of 285.32 g/mol. Its IUPAC name is 4-[(4-hydroxy-4-methyloxolan-3-yl)amino]-2-methylsulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(4-hydroxy-4-methyloxolan-3-yl)amino]-2-methylsulfanylpyrimidine-5-carboxylic acid
PubChem CID138595290
Molecular FormulaC11H15N3O4S
Molecular Weight285.32 g/mol
Exact Mass285.08
IUPAC Name4-[(4-hydroxy-4-methyloxolan-3-yl)amino]-2-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1ncc(C(=O)O)c(NC2COCC2(C)O)n1
InChIInChI=1S/C11H15N3O4S/c1-11(17)5-18-4-7(11)13-8-6(9(15)16)3-12-10(14-8)19-2/h3,7,17H,4-5H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyGTWLXFJSYQBLCW-UHFFFAOYSA-N
XLogP0.46
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[(1S,2S)-2-hydroxycyclopentyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 71237155
2-methylsulfanyl-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid
CID 12784085
4-anilino-2-methylsulfanylpyrimidine-5-carboxylic acid;hydrofluoride
CID 70926607
4-(cyclohexylamino)-2-methylsulfanylpyrimidine-5-carboxamide
CID 86065477
4-methoxy-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 12829003
(1R)-2-[(5-chloro-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl)amino]-1-methylcyclopentan-1-ol
CID 170234997
4-(cyclopentylamino)-N-methoxy-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide
CID 155572408
4-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 143792935
4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carboxamide
CID 71237996
4-[(5-fluoropyrimidin-2-yl)amino]-3-methyloxolane-3-carboxylic acid
CID 104605960
4-amino-2-methylsulfanylpyrimidine-5-carboxylic acid;N-methoxymethanamine
CID 172808365
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 59174609

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-4-methyloxolan-3-yl)amino]-2-methylsulfanylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(4-hydroxy-4-methyloxolan-3-yl)amino]-2-methylsulfanylpyrimidine-5-carboxylic acid (CID 138595290) is 4-[(4-hydroxy-4-methyloxolan-3-yl)amino]-2-methylsulfanylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(4-hydroxy-4-methyloxolan-3-yl)amino]-2-methylsulfanylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(4-hydroxy-4-methyloxolan-3-yl)amino]-2-methylsulfanylpyrimidine-5-carboxylic acid is CSc1ncc(C(=O)O)c(NC2COCC2(C)O)n1.
What is the InChIKey of 4-[(4-hydroxy-4-methyloxolan-3-yl)amino]-2-methylsulfanylpyrimidine-5-carboxylic acid?
The InChIKey is GTWLXFJSYQBLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-11(17)5-18-4-7(11)13-8-6(9(15)16)3-12-10(14-8)19-2/h3,7,17H,4-5H2,1-2H3,(H,15,16)(H,12,13,14).
What are the key properties of 4-[(4-hydroxy-4-methyloxolan-3-yl)amino]-2-methylsulfanylpyrimidine-5-carboxylic acid?
4-[(4-hydroxy-4-methyloxolan-3-yl)amino]-2-methylsulfanylpyrimidine-5-carboxylic acid has a molecular weight of 285.32 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-4-methyloxolan-3-yl)amino]-2-methylsulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 138595290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).