methyl 4-methyl-5-(1-piperidin-4-ylidenepropyl)thiophene-3-carboxylate;methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate;2-methylpyrimidine

C39H50N6O4S2 — CID 158972097

About methyl 4-methyl-5-(1-piperidin-4-ylidenepropyl)thiophene-3-carboxylate;methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate;2-methylpyrimidine

methyl 4-methyl-5-(1-piperidin-4-ylidenepropyl)thiophene-3-carboxylate;methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate;2-methylpyrimidine (PubChem CID 158972097) has the molecular formula C39H50N6O4S2 and a molecular weight of 731.00 g/mol. Its IUPAC name is methyl 4-methyl-5-(1-piperidin-4-ylidenepropyl)thiophene-3-carboxylate;methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate;2-methylpyrimidine.

Molecular Properties

• Compound Name: methyl 4-methyl-5-(1-piperidin-4-ylidenepropyl)thiophene-3-carboxylate;methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate;2-methylpyrimidine
• PubChem CID: 158972097
• Molecular Formula: C39H50N6O4S2
• Molecular Weight: 731.00 g/mol
• Exact Mass: 730.33
• IUPAC Name: methyl 4-methyl-5-(1-piperidin-4-ylidenepropyl)thiophene-3-carboxylate;methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate;2-methylpyrimidine
• SMILES: CCC(=C1CCN(c2ncccn2)CC1)c1scc(C(=O)OC)c1C.CCC(=C1CCNCC1)c1scc(C(=O)OC)c1C.Cc1ncccn1
• InChI: InChI=1S/C19H23N3O2S.C15H21NO2S.C5H6N2/c1-4-15(17-13(2)16(12-25-17)18(23)24-3)14-6-10-22(11-7-14)19-20-8-5-9-21-19;1-4-12(11-5-7-16-8-6-11)14-10(2)13(9-19-14)15(17)18-3;1-5-6-3-2-4-7-5/h5,8-9,12H,4,6-7,10-11H2,1-3H3;9,16H,4-8H2,1-3H3;2-4H,1H3
• InChIKey: JNYCHXLJRUEQJV-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 119.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.00
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-5-(1-piperidin-4-ylidenepropyl)thiophene-3-carboxylate;methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate;2-methylpyrimidine?

The IUPAC name of methyl 4-methyl-5-(1-piperidin-4-ylidenepropyl)thiophene-3-carboxylate;methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate;2-methylpyrimidine (CID 158972097) is methyl 4-methyl-5-(1-piperidin-4-ylidenepropyl)thiophene-3-carboxylate;methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate;2-methylpyrimidine.

What is the SMILES notation for methyl 4-methyl-5-(1-piperidin-4-ylidenepropyl)thiophene-3-carboxylate;methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate;2-methylpyrimidine?

The canonical SMILES for methyl 4-methyl-5-(1-piperidin-4-ylidenepropyl)thiophene-3-carboxylate;methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate;2-methylpyrimidine is CCC(=C1CCN(c2ncccn2)CC1)c1scc(C(=O)OC)c1C.CCC(=C1CCNCC1)c1scc(C(=O)OC)c1C.Cc1ncccn1.

What is the InChIKey of methyl 4-methyl-5-(1-piperidin-4-ylidenepropyl)thiophene-3-carboxylate;methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate;2-methylpyrimidine?

The InChIKey is JNYCHXLJRUEQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S.C15H21NO2S.C5H6N2/c1-4-15(17-13(2)16(12-25-17)18(23)24-3)14-6-10-22(11-7-14)19-20-8-5-9-21-19;1-4-12(11-5-7-16-8-6-11)14-10(2)13(9-19-14)15(17)18-3;1-5-6-3-2-4-7-5/h5,8-9,12H,4,6-7,10-11H2,1-3H3;9,16H,4-8H2,1-3H3;2-4H,1H3.

What are the key properties of methyl 4-methyl-5-(1-piperidin-4-ylidenepropyl)thiophene-3-carboxylate;methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate;2-methylpyrimidine?

methyl 4-methyl-5-(1-piperidin-4-ylidenepropyl)thiophene-3-carboxylate;methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate;2-methylpyrimidine has a molecular weight of 731.00 g/mol, XLogP of 8.27, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-methyl-5-(1-piperidin-4-ylidenepropyl)thiophene-3-carboxylate;methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate;2-methylpyrimidine is sourced from PubChem (CID 158972097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).