methyl 5-methyl-4-oxo-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C19H23N5O3S+2 — CID 7853632

About methyl 5-methyl-4-oxo-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate

methyl 5-methyl-4-oxo-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 7853632) has the molecular formula C19H23N5O3S+2 and a molecular weight of 401.49 g/mol. Its IUPAC name is methyl 5-methyl-4-oxo-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 5-methyl-4-oxo-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 7853632
• Molecular Formula: C19H23N5O3S+2
• Molecular Weight: 401.49 g/mol
• Exact Mass: 401.15
• IUPAC Name: methyl 5-methyl-4-oxo-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: COC(=O)c1sc2nc(C[NH+]3CCN(c4cccc[nH+]4)CC3)[nH]c(=O)c2c1C
• InChI: InChI=1S/C19H21N5O3S/c1-12-15-17(25)21-13(22-18(15)28-16(12)19(26)27-2)11-23-7-9-24(10-8-23)14-5-3-4-6-20-14/h3-6H,7-11H2,1-2H3,(H,21,22,25)/p+2
• InChIKey: RWYBGQNIEKQEPA-UHFFFAOYSA-P
• XLogP: -0.20
• TPSA: 93.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.49
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-4-oxo-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of methyl 5-methyl-4-oxo-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 7853632) is methyl 5-methyl-4-oxo-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 5-methyl-4-oxo-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 5-methyl-4-oxo-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(C[NH+]3CCN(c4cccc[nH+]4)CC3)[nH]c(=O)c2c1C.

What is the InChIKey of methyl 5-methyl-4-oxo-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is RWYBGQNIEKQEPA-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H21N5O3S/c1-12-15-17(25)21-13(22-18(15)28-16(12)19(26)27-2)11-23-7-9-24(10-8-23)14-5-3-4-6-20-14/h3-6H,7-11H2,1-2H3,(H,21,22,25)/p+2.

What are the key properties of methyl 5-methyl-4-oxo-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

methyl 5-methyl-4-oxo-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 401.49 g/mol, XLogP of -0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-methyl-4-oxo-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 7853632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).