2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2H-1,3-thiazol-5-yl]-1-hydroxyethanesulfinate

C12H17N4O3S2- — CID 174654083

IUPAC2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2H-1,3-thiazol-5-yl]-1-hydroxyethanesulfinate
SMILESCC1=C(CC(O)S(=O)[O-])SCN1Cc1cnc(C)nc1N
InChIInChI=1S/C12H18N4O3S2/c1-7-10(3-11(17)21(18)19)20-6-16(7)5-9-4-14-8(2)15-12(9)13/h4,11,17H,3,5-6H2,1-2H3,(H,18,19)(H2,13,14,15)/p-1
InChIKeyQULNMFRTTNGPFC-UHFFFAOYSA-M
MW329.43 g/mol
LogP0.69
Rot. Bonds5

About 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2H-1,3-thiazol-5-yl]-1-hydroxyethanesulfinate

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2H-1,3-thiazol-5-yl]-1-hydroxyethanesulfinate (PubChem CID 174654083) has the molecular formula C12H17N4O3S2- and a molecular weight of 329.43 g/mol. Its IUPAC name is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2H-1,3-thiazol-5-yl]-1-hydroxyethanesulfinate.

Molecular Properties

Compound Name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2H-1,3-thiazol-5-yl]-1-hydroxyethanesulfinate
PubChem CID174654083
Molecular FormulaC12H17N4O3S2-
Molecular Weight329.43 g/mol
Exact Mass329.07
IUPAC Name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2H-1,3-thiazol-5-yl]-1-hydroxyethanesulfinate
SMILESCC1=C(CC(O)S(=O)[O-])SCN1Cc1cnc(C)nc1N
InChIInChI=1S/C12H18N4O3S2/c1-7-10(3-11(17)21(18)19)20-6-16(7)5-9-4-14-8(2)15-12(9)13/h4,11,17H,3,5-6H2,1-2H3,(H,18,19)(H2,13,14,15)/p-1
InChIKeyQULNMFRTTNGPFC-UHFFFAOYSA-M
XLogP0.69
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2H-1,3-thiazol-5-yl]-1-hydroxyethanesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2H-1,3-thiazol-5-yl]-1-hydroxyethanesulfinate?
The IUPAC name of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2H-1,3-thiazol-5-yl]-1-hydroxyethanesulfinate (CID 174654083) is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2H-1,3-thiazol-5-yl]-1-hydroxyethanesulfinate.
What is the SMILES notation for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2H-1,3-thiazol-5-yl]-1-hydroxyethanesulfinate?
The canonical SMILES for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2H-1,3-thiazol-5-yl]-1-hydroxyethanesulfinate is CC1=C(CC(O)S(=O)[O-])SCN1Cc1cnc(C)nc1N.
What is the InChIKey of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2H-1,3-thiazol-5-yl]-1-hydroxyethanesulfinate?
The InChIKey is QULNMFRTTNGPFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18N4O3S2/c1-7-10(3-11(17)21(18)19)20-6-16(7)5-9-4-14-8(2)15-12(9)13/h4,11,17H,3,5-6H2,1-2H3,(H,18,19)(H2,13,14,15)/p-1.
What are the key properties of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2H-1,3-thiazol-5-yl]-1-hydroxyethanesulfinate?
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2H-1,3-thiazol-5-yl]-1-hydroxyethanesulfinate has a molecular weight of 329.43 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2H-1,3-thiazol-5-yl]-1-hydroxyethanesulfinate is sourced from PubChem (CID 174654083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).