5-(furan-2-ylmethyl)-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one

C23H28N2O2S — CID 18470539

IUPAC5-(furan-2-ylmethyl)-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCCCCCCCCc2ccccc2)ncc1Cc1ccco1
InChIInChI=1S/C23H28N2O2S/c26-22-20(17-21-14-10-15-27-21)18-24-23(25-22)28-16-9-4-2-1-3-6-11-19-12-7-5-8-13-19/h5,7-8,10,12-15,18H,1-4,6,9,11,16-17H2,(H,24,25,26)
InChIKeyLTWZWCGTSTWNTB-UHFFFAOYSA-N
MW396.56 g/mol
LogP5.63
Rot. Bonds12

About 5-(furan-2-ylmethyl)-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one

5-(furan-2-ylmethyl)-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 18470539) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is 5-(furan-2-ylmethyl)-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(furan-2-ylmethyl)-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one
PubChem CID18470539
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC Name5-(furan-2-ylmethyl)-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCCCCCCCCc2ccccc2)ncc1Cc1ccco1
InChIInChI=1S/C23H28N2O2S/c26-22-20(17-21-14-10-15-27-21)18-24-23(25-22)28-16-9-4-2-1-3-6-11-19-12-7-5-8-13-19/h5,7-8,10,12-15,18H,1-4,6,9,11,16-17H2,(H,24,25,26)
InChIKeyLTWZWCGTSTWNTB-UHFFFAOYSA-N
XLogP5.63
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4,5-dihydro-1,3-thiazol-2-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide
CID 24686748
6-benzylsulfanyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 2841196
5-(furan-3-ylmethyl)-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one
CID 18470475
2-(benzylamino)-5-[(5-phenyl-2-furyl)methylene]-1,3-thiazol-4(5H)-one
CID 135777954
6-Benzyl-5-isopropyl-2-[(furan-2-ylcarbonylmethyl)thio]-pyrimidin-4(3H)-one
CID 135923994
6-Benzyl-5-ethyl-2-[(furan-2-ylcarbonylmethyl)thio]pyrimidin-4(3H)-one
CID 135924001
2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2R)-2-(5-methylfuran-2-yl)propyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135949060
2-[(2,3-difluorophenyl)methylsulfanyl]-4-[2-(5-methylfuran-2-yl)propyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 136341925
2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2S)-2-(5-methylfuran-2-yl)propyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 136341937
2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2R)-2-(5-methylfuran-2-yl)propyl]-1H-pyrimidin-6-one
CID 141204043
2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2S)-2-(5-methylfuran-2-yl)propyl]-1H-pyrimidin-6-one
CID 141204046
2-[(3-methylbutyl)sulfanyl]-5-(5-methylfuran-2-yl)-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(3H,7H)-dione
CID 135405465

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-ylmethyl)-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(furan-2-ylmethyl)-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one (CID 18470539) is 5-(furan-2-ylmethyl)-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(furan-2-ylmethyl)-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(furan-2-ylmethyl)-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one is O=c1[nH]c(SCCCCCCCCc2ccccc2)ncc1Cc1ccco1.
What is the InChIKey of 5-(furan-2-ylmethyl)-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is LTWZWCGTSTWNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S/c26-22-20(17-21-14-10-15-27-21)18-24-23(25-22)28-16-9-4-2-1-3-6-11-19-12-7-5-8-13-19/h5,7-8,10,12-15,18H,1-4,6,9,11,16-17H2,(H,24,25,26).
What are the key properties of 5-(furan-2-ylmethyl)-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one?
5-(furan-2-ylmethyl)-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 396.56 g/mol, XLogP of 5.63, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-ylmethyl)-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 18470539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).