2-[3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-2-[hydroxy(phenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol

C19H24N4O2S+2 — CID 101392704

IUPAC2-[3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-2-[hydroxy(phenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol
SMILESCc1nc(N)c(C[n+]2c(C(O)c3ccccc3)sc(CCO)c2C)c[nH+]1
InChIInChI=1S/C19H23N4O2S/c1-12-16(8-9-24)26-19(17(25)14-6-4-3-5-7-14)23(12)11-15-10-21-13(2)22-18(15)20/h3-7,10,17,24-25H,8-9,11H2,1-2H3,(H2,20,21,22)/q+1/p+1
InChIKeyVYAIDCVVSIIYLP-UHFFFAOYSA-O
MW372.49 g/mol
LogP1.11
Rot. Bonds6

About 2-[3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-2-[hydroxy(phenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol

2-[3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-2-[hydroxy(phenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol (PubChem CID 101392704) has the molecular formula C19H24N4O2S+2 and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-[3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-2-[hydroxy(phenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol.

Molecular Properties

Compound Name2-[3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-2-[hydroxy(phenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol
PubChem CID101392704
Molecular FormulaC19H24N4O2S+2
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name2-[3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-2-[hydroxy(phenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol
SMILESCc1nc(N)c(C[n+]2c(C(O)c3ccccc3)sc(CCO)c2C)c[nH+]1
InChIInChI=1S/C19H23N4O2S/c1-12-16(8-9-24)26-19(17(25)14-6-4-3-5-7-14)23(12)11-15-10-21-13(2)22-18(15)20/h3-7,10,17,24-25H,8-9,11H2,1-2H3,(H2,20,21,22)/q+1/p+1
InChIKeyVYAIDCVVSIIYLP-UHFFFAOYSA-O
XLogP1.11
TPSA97.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-2-[hydroxy(phenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol?
The IUPAC name of 2-[3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-2-[hydroxy(phenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol (CID 101392704) is 2-[3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-2-[hydroxy(phenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol.
What is the SMILES notation for 2-[3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-2-[hydroxy(phenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol?
The canonical SMILES for 2-[3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-2-[hydroxy(phenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol is Cc1nc(N)c(C[n+]2c(C(O)c3ccccc3)sc(CCO)c2C)c[nH+]1.
What is the InChIKey of 2-[3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-2-[hydroxy(phenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol?
The InChIKey is VYAIDCVVSIIYLP-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23N4O2S/c1-12-16(8-9-24)26-19(17(25)14-6-4-3-5-7-14)23(12)11-15-10-21-13(2)22-18(15)20/h3-7,10,17,24-25H,8-9,11H2,1-2H3,(H2,20,21,22)/q+1/p+1.
What are the key properties of 2-[3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-2-[hydroxy(phenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol?
2-[3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-2-[hydroxy(phenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol has a molecular weight of 372.49 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-2-[hydroxy(phenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol is sourced from PubChem (CID 101392704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).