2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[[5-[(dimethylamino)methyl]thiophen-2-yl]methyl]-1H-pyrimidin-6-one

C22H31N5O2S2 — CID 13137355

About 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[[5-[(dimethylamino)methyl]thiophen-2-yl]methyl]-1H-pyrimidin-6-one

2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[[5-[(dimethylamino)methyl]thiophen-2-yl]methyl]-1H-pyrimidin-6-one (PubChem CID 13137355) has the molecular formula C22H31N5O2S2 and a molecular weight of 461.66 g/mol. Its IUPAC name is 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[[5-[(dimethylamino)methyl]thiophen-2-yl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[[5-[(dimethylamino)methyl]thiophen-2-yl]methyl]-1H-pyrimidin-6-one
• PubChem CID: 13137355
• Molecular Formula: C22H31N5O2S2
• Molecular Weight: 461.66 g/mol
• Exact Mass: 461.19
• IUPAC Name: 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[[5-[(dimethylamino)methyl]thiophen-2-yl]methyl]-1H-pyrimidin-6-one
• SMILES: CN(C)Cc1ccc(CSCCNc2ncc(Cc3ccc(CN(C)C)s3)c(=O)[nH]2)o1
• InChI: InChI=1S/C22H31N5O2S2/c1-26(2)13-17-5-6-18(29-17)15-30-10-9-23-22-24-12-16(21(28)25-22)11-19-7-8-20(31-19)14-27(3)4/h5-8,12H,9-11,13-15H2,1-4H3,(H2,23,24,25,28)
• InChIKey: BQBFCDJQPUEQHL-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 77.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.66
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[[5-[(dimethylamino)methyl]thiophen-2-yl]methyl]-1H-pyrimidin-6-one?

The IUPAC name of 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[[5-[(dimethylamino)methyl]thiophen-2-yl]methyl]-1H-pyrimidin-6-one (CID 13137355) is 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[[5-[(dimethylamino)methyl]thiophen-2-yl]methyl]-1H-pyrimidin-6-one.

What is the SMILES notation for 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[[5-[(dimethylamino)methyl]thiophen-2-yl]methyl]-1H-pyrimidin-6-one?

The canonical SMILES for 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[[5-[(dimethylamino)methyl]thiophen-2-yl]methyl]-1H-pyrimidin-6-one is CN(C)Cc1ccc(CSCCNc2ncc(Cc3ccc(CN(C)C)s3)c(=O)[nH]2)o1.

What is the InChIKey of 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[[5-[(dimethylamino)methyl]thiophen-2-yl]methyl]-1H-pyrimidin-6-one?

The InChIKey is BQBFCDJQPUEQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2S2/c1-26(2)13-17-5-6-18(29-17)15-30-10-9-23-22-24-12-16(21(28)25-22)11-19-7-8-20(31-19)14-27(3)4/h5-8,12H,9-11,13-15H2,1-4H3,(H2,23,24,25,28).

What are the key properties of 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[[5-[(dimethylamino)methyl]thiophen-2-yl]methyl]-1H-pyrimidin-6-one?

2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[[5-[(dimethylamino)methyl]thiophen-2-yl]methyl]-1H-pyrimidin-6-one has a molecular weight of 461.66 g/mol, XLogP of 3.48, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[[5-[(dimethylamino)methyl]thiophen-2-yl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 13137355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).