2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;1,2-diphenylethane-1,2-dione;chloride

C26H27ClN4O3S — CID 66628424

IUPAC2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;1,2-diphenylethane-1,2-dione;chloride
SMILESCc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.O=C(C(=O)c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C14H10O2.C12H17N4OS.ClH/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h1-10H;5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q;+1;/p-1
InChIKeyVOSYLRGSNQXNNZ-UHFFFAOYSA-M
MW511.05 g/mol
LogP0.36
Rot. Bonds7

About 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;1,2-diphenylethane-1,2-dione;chloride

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;1,2-diphenylethane-1,2-dione;chloride (PubChem CID 66628424) has the molecular formula C26H27ClN4O3S and a molecular weight of 511.05 g/mol. Its IUPAC name is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;1,2-diphenylethane-1,2-dione;chloride.

Molecular Properties

Compound Name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;1,2-diphenylethane-1,2-dione;chloride
PubChem CID66628424
Molecular FormulaC26H27ClN4O3S
Molecular Weight511.05 g/mol
Exact Mass510.15
IUPAC Name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;1,2-diphenylethane-1,2-dione;chloride
SMILESCc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.O=C(C(=O)c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C14H10O2.C12H17N4OS.ClH/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h1-10H;5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q;+1;/p-1
InChIKeyVOSYLRGSNQXNNZ-UHFFFAOYSA-M
XLogP0.36
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.05
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;1,2-diphenylethane-1,2-dione;chloride?
The IUPAC name of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;1,2-diphenylethane-1,2-dione;chloride (CID 66628424) is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;1,2-diphenylethane-1,2-dione;chloride.
What is the SMILES notation for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;1,2-diphenylethane-1,2-dione;chloride?
The canonical SMILES for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;1,2-diphenylethane-1,2-dione;chloride is Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.O=C(C(=O)c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;1,2-diphenylethane-1,2-dione;chloride?
The InChIKey is VOSYLRGSNQXNNZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H10O2.C12H17N4OS.ClH/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h1-10H;5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q;+1;/p-1.
What are the key properties of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;1,2-diphenylethane-1,2-dione;chloride?
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;1,2-diphenylethane-1,2-dione;chloride has a molecular weight of 511.05 g/mol, XLogP of 0.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;1,2-diphenylethane-1,2-dione;chloride is sourced from PubChem (CID 66628424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).