2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[1-(2-oxo-1H-pyridin-4-yl)ethyl]-1H-pyrimidin-6-one;trihydrochloride

C21H30Cl3N5O3S — CID 70480991

About 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[1-(2-oxo-1H-pyridin-4-yl)ethyl]-1H-pyrimidin-6-one;trihydrochloride

2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[1-(2-oxo-1H-pyridin-4-yl)ethyl]-1H-pyrimidin-6-one;trihydrochloride (PubChem CID 70480991) has the molecular formula C21H30Cl3N5O3S and a molecular weight of 538.93 g/mol. Its IUPAC name is 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[1-(2-oxo-1H-pyridin-4-yl)ethyl]-1H-pyrimidin-6-one;trihydrochloride.

Molecular Properties

• Compound Name: 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[1-(2-oxo-1H-pyridin-4-yl)ethyl]-1H-pyrimidin-6-one;trihydrochloride
• PubChem CID: 70480991
• Molecular Formula: C21H30Cl3N5O3S
• Molecular Weight: 538.93 g/mol
• Exact Mass: 537.11
• IUPAC Name: 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[1-(2-oxo-1H-pyridin-4-yl)ethyl]-1H-pyrimidin-6-one;trihydrochloride
• SMILES: CC(c1cc[nH]c(=O)c1)c1cnc(NCCSCc2ccc(CN(C)C)o2)[nH]c1=O.Cl.Cl.Cl
• InChI: InChI=1S/C21H27N5O3S.3ClH/c1-14(15-6-7-22-19(27)10-15)18-11-24-21(25-20(18)28)23-8-9-30-13-17-5-4-16(29-17)12-26(2)3;;;/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H,22,27)(H2,23,24,25,28);3*1H
• InChIKey: SVWAFDBRDZFDRR-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 107.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.93
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[1-(2-oxo-1H-pyridin-4-yl)ethyl]-1H-pyrimidin-6-one;trihydrochloride?

The IUPAC name of 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[1-(2-oxo-1H-pyridin-4-yl)ethyl]-1H-pyrimidin-6-one;trihydrochloride (CID 70480991) is 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[1-(2-oxo-1H-pyridin-4-yl)ethyl]-1H-pyrimidin-6-one;trihydrochloride.

What is the SMILES notation for 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[1-(2-oxo-1H-pyridin-4-yl)ethyl]-1H-pyrimidin-6-one;trihydrochloride?

The canonical SMILES for 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[1-(2-oxo-1H-pyridin-4-yl)ethyl]-1H-pyrimidin-6-one;trihydrochloride is CC(c1cc[nH]c(=O)c1)c1cnc(NCCSCc2ccc(CN(C)C)o2)[nH]c1=O.Cl.Cl.Cl.

What is the InChIKey of 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[1-(2-oxo-1H-pyridin-4-yl)ethyl]-1H-pyrimidin-6-one;trihydrochloride?

The InChIKey is SVWAFDBRDZFDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S.3ClH/c1-14(15-6-7-22-19(27)10-15)18-11-24-21(25-20(18)28)23-8-9-30-13-17-5-4-16(29-17)12-26(2)3;;;/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H,22,27)(H2,23,24,25,28);3*1H.

What are the key properties of 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[1-(2-oxo-1H-pyridin-4-yl)ethyl]-1H-pyrimidin-6-one;trihydrochloride?

2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[1-(2-oxo-1H-pyridin-4-yl)ethyl]-1H-pyrimidin-6-one;trihydrochloride has a molecular weight of 538.93 g/mol, XLogP of 3.88, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[1-(2-oxo-1H-pyridin-4-yl)ethyl]-1H-pyrimidin-6-one;trihydrochloride is sourced from PubChem (CID 70480991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).