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

C22H26N2O3S — CID 18470356

IUPAC5-(furan-2-ylmethyl)-2-(6-phenylmethoxyhexylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCCCCCCOCc2ccccc2)ncc1Cc1ccco1
InChIInChI=1S/C22H26N2O3S/c25-21-19(15-20-11-8-13-27-20)16-23-22(24-21)28-14-7-2-1-6-12-26-17-18-9-4-3-5-10-18/h3-5,8-11,13,16H,1-2,6-7,12,14-15,17H2,(H,23,24,25)
InChIKeyIBYVQWZTXUCKFY-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.82
Rot. Bonds12

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

5-(furan-2-ylmethyl)-2-(6-phenylmethoxyhexylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 18470356) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 5-(furan-2-ylmethyl)-2-(6-phenylmethoxyhexylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(furan-2-ylmethyl)-2-(6-phenylmethoxyhexylsulfanyl)-1H-pyrimidin-6-one
PubChem CID18470356
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name5-(furan-2-ylmethyl)-2-(6-phenylmethoxyhexylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCCCCCCOCc2ccccc2)ncc1Cc1ccco1
InChIInChI=1S/C22H26N2O3S/c25-21-19(15-20-11-8-13-27-20)16-23-22(24-21)28-14-7-2-1-6-12-26-17-18-9-4-3-5-10-18/h3-5,8-11,13,16H,1-2,6-7,12,14-15,17H2,(H,23,24,25)
InChIKeyIBYVQWZTXUCKFY-UHFFFAOYSA-N
XLogP4.82
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
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
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[5-(2-fluorophenyl)furan-2-yl]propanamide
CID 51240512
3-(1-benzofuran-2-yl)-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide
CID 16369264

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-ylmethyl)-2-(6-phenylmethoxyhexylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(furan-2-ylmethyl)-2-(6-phenylmethoxyhexylsulfanyl)-1H-pyrimidin-6-one (CID 18470356) is 5-(furan-2-ylmethyl)-2-(6-phenylmethoxyhexylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(furan-2-ylmethyl)-2-(6-phenylmethoxyhexylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(furan-2-ylmethyl)-2-(6-phenylmethoxyhexylsulfanyl)-1H-pyrimidin-6-one is O=c1[nH]c(SCCCCCCOCc2ccccc2)ncc1Cc1ccco1.
What is the InChIKey of 5-(furan-2-ylmethyl)-2-(6-phenylmethoxyhexylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is IBYVQWZTXUCKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c25-21-19(15-20-11-8-13-27-20)16-23-22(24-21)28-14-7-2-1-6-12-26-17-18-9-4-3-5-10-18/h3-5,8-11,13,16H,1-2,6-7,12,14-15,17H2,(H,23,24,25).
What are the key properties of 5-(furan-2-ylmethyl)-2-(6-phenylmethoxyhexylsulfanyl)-1H-pyrimidin-6-one?
5-(furan-2-ylmethyl)-2-(6-phenylmethoxyhexylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 398.53 g/mol, XLogP of 4.82, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-ylmethyl)-2-(6-phenylmethoxyhexylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 18470356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).