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

C19H27N3O2S — CID 135898807

IUPAC5-[(E)-but-2-enyl]-2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-methyl-1H-pyrimidin-6-one
SMILESC/C=C/Cc1c(C)nc(CCSCc2ccc(CN(C)C)o2)[nH]c1=O
InChIInChI=1S/C19H27N3O2S/c1-5-6-7-17-14(2)20-18(21-19(17)23)10-11-25-13-16-9-8-15(24-16)12-22(3)4/h5-6,8-9H,7,10-13H2,1-4H3,(H,20,21,23)/b6-5+
InChIKeyNMDDRKVKHUANFI-AATRIKPKSA-N
MW361.51 g/mol
LogP3.33
Rot. Bonds9

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

5-[(E)-but-2-enyl]-2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135898807) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is 5-[(E)-but-2-enyl]-2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(E)-but-2-enyl]-2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135898807
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Name5-[(E)-but-2-enyl]-2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-methyl-1H-pyrimidin-6-one
SMILESC/C=C/Cc1c(C)nc(CCSCc2ccc(CN(C)C)o2)[nH]c1=O
InChIInChI=1S/C19H27N3O2S/c1-5-6-7-17-14(2)20-18(21-19(17)23)10-11-25-13-16-9-8-15(24-16)12-22(3)4/h5-6,8-9H,7,10-13H2,1-4H3,(H,20,21,23)/b6-5+
InChIKeyNMDDRKVKHUANFI-AATRIKPKSA-N
XLogP3.33
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.33
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 5-[(E)-but-2-enyl]-2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[(E)-but-2-enyl]-2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-methyl-1H-pyrimidin-6-one (CID 135898807) is 5-[(E)-but-2-enyl]-2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(E)-but-2-enyl]-2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(E)-but-2-enyl]-2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-methyl-1H-pyrimidin-6-one is C/C=C/Cc1c(C)nc(CCSCc2ccc(CN(C)C)o2)[nH]c1=O.
What is the InChIKey of 5-[(E)-but-2-enyl]-2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is NMDDRKVKHUANFI-AATRIKPKSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-5-6-7-17-14(2)20-18(21-19(17)23)10-11-25-13-16-9-8-15(24-16)12-22(3)4/h5-6,8-9H,7,10-13H2,1-4H3,(H,20,21,23)/b6-5+.
What are the key properties of 5-[(E)-but-2-enyl]-2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-methyl-1H-pyrimidin-6-one?
5-[(E)-but-2-enyl]-2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 361.51 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-2-enyl]-2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135898807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).