2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one

C21H26N4O2S — CID 21273295

IUPAC2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one
SMILESCc1ccc(Cc2cnc(CCSCc3ccc(CN(C)C)o3)[nH]c2=O)cn1
InChIInChI=1S/C21H26N4O2S/c1-15-4-5-16(11-22-15)10-17-12-23-20(24-21(17)26)8-9-28-14-19-7-6-18(27-19)13-25(2)3/h4-7,11-12H,8-10,13-14H2,1-3H3,(H,23,24,26)
InChIKeyPXGKFIPYAOCSAU-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.19
Rot. Bonds9

About 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one

2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one (PubChem CID 21273295) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one
PubChem CID21273295
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one
SMILESCc1ccc(Cc2cnc(CCSCc3ccc(CN(C)C)o3)[nH]c2=O)cn1
InChIInChI=1S/C21H26N4O2S/c1-15-4-5-16(11-22-15)10-17-12-23-20(24-21(17)26)8-9-28-14-19-7-6-18(27-19)13-25(2)3/h4-7,11-12H,8-10,13-14H2,1-3H3,(H,23,24,26)
InChIKeyPXGKFIPYAOCSAU-UHFFFAOYSA-N
XLogP3.19
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one (CID 21273295) is 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one is Cc1ccc(Cc2cnc(CCSCc3ccc(CN(C)C)o3)[nH]c2=O)cn1.
What is the InChIKey of 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is PXGKFIPYAOCSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-15-4-5-16(11-22-15)10-17-12-23-20(24-21(17)26)8-9-28-14-19-7-6-18(27-19)13-25(2)3/h4-7,11-12H,8-10,13-14H2,1-3H3,(H,23,24,26).
What are the key properties of 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one?
2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 398.53 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 21273295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).