diethyl propanedioate;4-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-6-one;4-methyl-1,3-thiazole-2-carboximidamide;hydrochloride

C20H27ClN6O6S2 — CID 162126147

About diethyl propanedioate;4-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-6-one;4-methyl-1,3-thiazole-2-carboximidamide;hydrochloride

diethyl propanedioate;4-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-6-one;4-methyl-1,3-thiazole-2-carboximidamide;hydrochloride (PubChem CID 162126147) has the molecular formula C20H27ClN6O6S2 and a molecular weight of 547.06 g/mol. Its IUPAC name is diethyl propanedioate;4-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-6-one;4-methyl-1,3-thiazole-2-carboximidamide;hydrochloride.

Molecular Properties

• Compound Name: diethyl propanedioate;4-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-6-one;4-methyl-1,3-thiazole-2-carboximidamide;hydrochloride
• PubChem CID: 162126147
• Molecular Formula: C20H27ClN6O6S2
• Molecular Weight: 547.06 g/mol
• Exact Mass: 546.11
• IUPAC Name: diethyl propanedioate;4-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-6-one;4-methyl-1,3-thiazole-2-carboximidamide;hydrochloride
• SMILES: CCOC(=O)CC(=O)OCC.Cc1csc(-c2nc(O)cc(=O)[nH]2)n1.Cl.[H]/N=C(\N)c1nc(C)cs1
• InChI: InChI=1S/C8H7N3O2S.C7H12O4.C5H7N3S.ClH/c1-4-3-14-8(9-4)7-10-5(12)2-6(13)11-7;1-3-10-6(8)5-7(9)11-4-2;1-3-2-9-5(8-3)4(6)7;/h2-3H,1H3,(H2,10,11,12,13);3-5H2,1-2H3;2H,1H3,(H3,6,7);1H
• InChIKey: UOZUUOOCBYGXBL-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 194.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.06
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl propanedioate;4-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-6-one;4-methyl-1,3-thiazole-2-carboximidamide;hydrochloride?

The IUPAC name of diethyl propanedioate;4-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-6-one;4-methyl-1,3-thiazole-2-carboximidamide;hydrochloride (CID 162126147) is diethyl propanedioate;4-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-6-one;4-methyl-1,3-thiazole-2-carboximidamide;hydrochloride.

What is the SMILES notation for diethyl propanedioate;4-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-6-one;4-methyl-1,3-thiazole-2-carboximidamide;hydrochloride?

The canonical SMILES for diethyl propanedioate;4-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-6-one;4-methyl-1,3-thiazole-2-carboximidamide;hydrochloride is CCOC(=O)CC(=O)OCC.Cc1csc(-c2nc(O)cc(=O)[nH]2)n1.Cl.[H]/N=C(\N)c1nc(C)cs1.

What is the InChIKey of diethyl propanedioate;4-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-6-one;4-methyl-1,3-thiazole-2-carboximidamide;hydrochloride?

The InChIKey is UOZUUOOCBYGXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2S.C7H12O4.C5H7N3S.ClH/c1-4-3-14-8(9-4)7-10-5(12)2-6(13)11-7;1-3-10-6(8)5-7(9)11-4-2;1-3-2-9-5(8-3)4(6)7;/h2-3H,1H3,(H2,10,11,12,13);3-5H2,1-2H3;2H,1H3,(H3,6,7);1H.

What are the key properties of diethyl propanedioate;4-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-6-one;4-methyl-1,3-thiazole-2-carboximidamide;hydrochloride?

diethyl propanedioate;4-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-6-one;4-methyl-1,3-thiazole-2-carboximidamide;hydrochloride has a molecular weight of 547.06 g/mol, XLogP of 2.57, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl propanedioate;4-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-6-one;4-methyl-1,3-thiazole-2-carboximidamide;hydrochloride is sourced from PubChem (CID 162126147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).