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

C18H21N6O3S+ — CID 8542021

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

methyl 5-methyl-4-oxo-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 8542021) has the molecular formula C18H21N6O3S+ and a molecular weight of 401.47 g/mol. Its IUPAC name is methyl 5-methyl-4-oxo-2-[(4-pyrimidin-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-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 8542021
• Molecular Formula: C18H21N6O3S+
• Molecular Weight: 401.47 g/mol
• Exact Mass: 401.14
• IUPAC Name: methyl 5-methyl-4-oxo-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: COC(=O)c1sc2nc(C[NH+]3CCN(c4ncccn4)CC3)[nH]c(=O)c2c1C
• InChI: InChI=1S/C18H20N6O3S/c1-11-13-15(25)21-12(22-16(13)28-14(11)17(26)27-2)10-23-6-8-24(9-7-23)18-19-4-3-5-20-18/h3-5H,6-10H2,1-2H3,(H,21,22,25)/p+1
• InChIKey: DNCZDJMKGWOAMK-UHFFFAOYSA-O
• XLogP: -0.23
• TPSA: 105.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.47
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-4-oxo-2-[(4-pyrimidin-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-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 8542021) is methyl 5-methyl-4-oxo-2-[(4-pyrimidin-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-pyrimidin-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-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(C[NH+]3CCN(c4ncccn4)CC3)[nH]c(=O)c2c1C.

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

The InChIKey is DNCZDJMKGWOAMK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N6O3S/c1-11-13-15(25)21-12(22-16(13)28-14(11)17(26)27-2)10-23-6-8-24(9-7-23)18-19-4-3-5-20-18/h3-5H,6-10H2,1-2H3,(H,21,22,25)/p+1.

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

methyl 5-methyl-4-oxo-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 401.47 g/mol, XLogP of -0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-methyl-4-oxo-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 8542021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).