2-[(4-butoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one

C16H20N2O2S — CID 137201107

IUPAC2-[(4-butoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCCCCOc1ccc(CSc2nc(C)cc(=O)[nH]2)cc1
InChIInChI=1S/C16H20N2O2S/c1-3-4-9-20-14-7-5-13(6-8-14)11-21-16-17-12(2)10-15(19)18-16/h5-8,10H,3-4,9,11H2,1-2H3,(H,17,18,19)
InChIKeyAKRYMWKPYZIKAH-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.55
Rot. Bonds7

About 2-[(4-butoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one

2-[(4-butoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 137201107) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-[(4-butoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-butoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID137201107
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name2-[(4-butoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCCCCOc1ccc(CSc2nc(C)cc(=O)[nH]2)cc1
InChIInChI=1S/C16H20N2O2S/c1-3-4-9-20-14-7-5-13(6-8-14)11-21-16-17-12(2)10-15(19)18-16/h5-8,10H,3-4,9,11H2,1-2H3,(H,17,18,19)
InChIKeyAKRYMWKPYZIKAH-UHFFFAOYSA-N
XLogP3.55
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.55
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

4-methyl-2-[2-(4-propan-2-yloxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
CID 135435935
2-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid
CID 136817545
4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136685789
4-butyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
CID 136685187
2-phenoxyethyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135439276
propyl 4-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 136687493
4-methyl-2-[5-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenoxy]pentylsulfanyl]-1H-pyrimidin-6-one
CID 135697570
4-methyl-2-[(4-methyl-2-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135559183
2-fluoro-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 136938552
4-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 136685690
2-[2-(4-methylphenoxy)ethylsulfanyl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136686243
2-[3-(4-methylphenoxy)propylsulfanyl]-4-(phenoxymethyl)-1H-pyrimidin-6-one
CID 136687452

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-butoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (CID 137201107) is 2-[(4-butoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-butoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-butoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is CCCCOc1ccc(CSc2nc(C)cc(=O)[nH]2)cc1.
What is the InChIKey of 2-[(4-butoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is AKRYMWKPYZIKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-3-4-9-20-14-7-5-13(6-8-14)11-21-16-17-12(2)10-15(19)18-16/h5-8,10H,3-4,9,11H2,1-2H3,(H,17,18,19).
What are the key properties of 2-[(4-butoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
2-[(4-butoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 304.42 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137201107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).