4-heptadec-8-enyl-2-methylsulfanyl-1H-pyrimidin-6-one

C22H38N2OS — CID 137178356

IUPAC4-heptadec-8-enyl-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCCCCCC=CCCCCCCCc1cc(=O)[nH]c(SC)n1
InChIInChI=1S/C22H38N2OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21(25)24-22(23-20)26-2/h10-11,19H,3-9,12-18H2,1-2H3,(H,23,24,25)
InChIKeyWONSSOJSORXBDA-UHFFFAOYSA-N
MW378.63 g/mol
LogP6.68
Rot. Bonds16

About 4-heptadec-8-enyl-2-methylsulfanyl-1H-pyrimidin-6-one

4-heptadec-8-enyl-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 137178356) has the molecular formula C22H38N2OS and a molecular weight of 378.63 g/mol. Its IUPAC name is 4-heptadec-8-enyl-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-heptadec-8-enyl-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID137178356
Molecular FormulaC22H38N2OS
Molecular Weight378.63 g/mol
Exact Mass378.27
IUPAC Name4-heptadec-8-enyl-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCCCCCC=CCCCCCCCc1cc(=O)[nH]c(SC)n1
InChIInChI=1S/C22H38N2OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21(25)24-22(23-20)26-2/h10-11,19H,3-9,12-18H2,1-2H3,(H,23,24,25)
InChIKeyWONSSOJSORXBDA-UHFFFAOYSA-N
XLogP6.68
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.63
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanyl-4-tetradecyl-1H-pyrimidin-6-one
CID 137079394
2-amino-4-hexyl-1H-pyrimidin-6-one
CID 156874763
4-(aminomethyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135934367
3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 136923233
5-[(Z)-hexadec-8-enyl]-1H-imidazol-2-amine
CID 158947561
7-heptadec-8-enyl-[1,3]thiazolo[3,2-a]pyrimidine-3,5-dione
CID 155490640
2-(3-hydroxypropylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 135893852
2-fluoro-2-methyl-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]hexanamide
CID 146108897
4-butyl-2-propan-2-yl-1H-pyrimidin-6-one
CID 136805670
2-ethyl-5-[(Z)-octadec-9-enyl]-1H-imidazole
CID 175074966
3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]sulfanyl-1,4-dihydro-1,2,4-triazol-5-one
CID 137252836
4-butyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
CID 136685187

Frequently Asked Questions

What is the IUPAC name of 4-heptadec-8-enyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-heptadec-8-enyl-2-methylsulfanyl-1H-pyrimidin-6-one (CID 137178356) is 4-heptadec-8-enyl-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-heptadec-8-enyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-heptadec-8-enyl-2-methylsulfanyl-1H-pyrimidin-6-one is CCCCCCCCC=CCCCCCCCc1cc(=O)[nH]c(SC)n1.
What is the InChIKey of 4-heptadec-8-enyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is WONSSOJSORXBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21(25)24-22(23-20)26-2/h10-11,19H,3-9,12-18H2,1-2H3,(H,23,24,25).
What are the key properties of 4-heptadec-8-enyl-2-methylsulfanyl-1H-pyrimidin-6-one?
4-heptadec-8-enyl-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 378.63 g/mol, XLogP of 6.68, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptadec-8-enyl-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137178356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).