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

C22H28N4O2S — CID 21273303

IUPAC2-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one
SMILESCc1ccc(Cc2cnc(CCCSCc3ccc(CN(C)C)o3)[nH]c2=O)cn1
InChIInChI=1S/C22H28N4O2S/c1-16-6-7-17(12-23-16)11-18-13-24-21(25-22(18)27)5-4-10-29-15-20-9-8-19(28-20)14-26(2)3/h6-9,12-13H,4-5,10-11,14-15H2,1-3H3,(H,24,25,27)
InChIKeyNNJNSRSKINCGAR-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.58
Rot. Bonds10

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

2-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one (PubChem CID 21273303) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one
PubChem CID21273303
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name2-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one
SMILESCc1ccc(Cc2cnc(CCCSCc3ccc(CN(C)C)o3)[nH]c2=O)cn1
InChIInChI=1S/C22H28N4O2S/c1-16-6-7-17(12-23-16)11-18-13-24-21(25-22(18)27)5-4-10-29-15-20-9-8-19(28-20)14-26(2)3/h6-9,12-13H,4-5,10-11,14-15H2,1-3H3,(H,24,25,27)
InChIKeyNNJNSRSKINCGAR-UHFFFAOYSA-N
XLogP3.58
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.58
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-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one (CID 21273303) is 2-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one is Cc1ccc(Cc2cnc(CCCSCc3ccc(CN(C)C)o3)[nH]c2=O)cn1.
What is the InChIKey of 2-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is NNJNSRSKINCGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-16-6-7-17(12-23-16)11-18-13-24-21(25-22(18)27)5-4-10-29-15-20-9-8-19(28-20)14-26(2)3/h6-9,12-13H,4-5,10-11,14-15H2,1-3H3,(H,24,25,27).
What are the key properties of 2-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one?
2-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 412.56 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 21273303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).