2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-methyl-5-(3-methylbut-2-enyl)-1H-pyrimidin-6-one

C20H29N3O2S — CID 135898808

IUPAC2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-methyl-5-(3-methylbut-2-enyl)-1H-pyrimidin-6-one
SMILESCC(C)=CCc1c(C)nc(CCSCc2ccc(CN(C)C)o2)[nH]c1=O
InChIInChI=1S/C20H29N3O2S/c1-14(2)6-9-18-15(3)21-19(22-20(18)24)10-11-26-13-17-8-7-16(25-17)12-23(4)5/h6-8H,9-13H2,1-5H3,(H,21,22,24)
InChIKeyWOXSIMOOWWKBMJ-UHFFFAOYSA-N
MW375.54 g/mol
LogP3.72
Rot. Bonds9

About 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-methyl-5-(3-methylbut-2-enyl)-1H-pyrimidin-6-one

2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-methyl-5-(3-methylbut-2-enyl)-1H-pyrimidin-6-one (PubChem CID 135898808) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-methyl-5-(3-methylbut-2-enyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-methyl-5-(3-methylbut-2-enyl)-1H-pyrimidin-6-one
PubChem CID135898808
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC Name2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-methyl-5-(3-methylbut-2-enyl)-1H-pyrimidin-6-one
SMILESCC(C)=CCc1c(C)nc(CCSCc2ccc(CN(C)C)o2)[nH]c1=O
InChIInChI=1S/C20H29N3O2S/c1-14(2)6-9-18-15(3)21-19(22-20(18)24)10-11-26-13-17-8-7-16(25-17)12-23(4)5/h6-8H,9-13H2,1-5H3,(H,21,22,24)
InChIKeyWOXSIMOOWWKBMJ-UHFFFAOYSA-N
XLogP3.72
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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]-4-methyl-5-(3-methylbut-2-enyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-methyl-5-(3-methylbut-2-enyl)-1H-pyrimidin-6-one (CID 135898808) is 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-methyl-5-(3-methylbut-2-enyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-methyl-5-(3-methylbut-2-enyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-methyl-5-(3-methylbut-2-enyl)-1H-pyrimidin-6-one is CC(C)=CCc1c(C)nc(CCSCc2ccc(CN(C)C)o2)[nH]c1=O.
What is the InChIKey of 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-methyl-5-(3-methylbut-2-enyl)-1H-pyrimidin-6-one?
The InChIKey is WOXSIMOOWWKBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S/c1-14(2)6-9-18-15(3)21-19(22-20(18)24)10-11-26-13-17-8-7-16(25-17)12-23(4)5/h6-8H,9-13H2,1-5H3,(H,21,22,24).
What are the key properties of 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-methyl-5-(3-methylbut-2-enyl)-1H-pyrimidin-6-one?
2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-methyl-5-(3-methylbut-2-enyl)-1H-pyrimidin-6-one has a molecular weight of 375.54 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-methyl-5-(3-methylbut-2-enyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135898808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).