4-methyl-2-(3-methylbutylsulfanyl)-5-pentyl-1H-pyrimidin-6-one

C15H26N2OS — CID 135514067

IUPAC4-methyl-2-(3-methylbutylsulfanyl)-5-pentyl-1H-pyrimidin-6-one
SMILESCCCCCc1c(C)nc(SCCC(C)C)[nH]c1=O
InChIInChI=1S/C15H26N2OS/c1-5-6-7-8-13-12(4)16-15(17-14(13)18)19-10-9-11(2)3/h11H,5-10H2,1-4H3,(H,16,17,18)
InChIKeyAKZZBKCMNZTUQW-UHFFFAOYSA-N
MW282.45 g/mol
LogP3.95
Rot. Bonds8

About 4-methyl-2-(3-methylbutylsulfanyl)-5-pentyl-1H-pyrimidin-6-one

4-methyl-2-(3-methylbutylsulfanyl)-5-pentyl-1H-pyrimidin-6-one (PubChem CID 135514067) has the molecular formula C15H26N2OS and a molecular weight of 282.45 g/mol. Its IUPAC name is 4-methyl-2-(3-methylbutylsulfanyl)-5-pentyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-(3-methylbutylsulfanyl)-5-pentyl-1H-pyrimidin-6-one
PubChem CID135514067
Molecular FormulaC15H26N2OS
Molecular Weight282.45 g/mol
Exact Mass282.18
IUPAC Name4-methyl-2-(3-methylbutylsulfanyl)-5-pentyl-1H-pyrimidin-6-one
SMILESCCCCCc1c(C)nc(SCCC(C)C)[nH]c1=O
InChIInChI=1S/C15H26N2OS/c1-5-6-7-8-13-12(4)16-15(17-14(13)18)19-10-9-11(2)3/h11H,5-10H2,1-4H3,(H,16,17,18)
InChIKeyAKZZBKCMNZTUQW-UHFFFAOYSA-N
XLogP3.95
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Allylthio)-6-methyl-5-(2-methyl-2-propen-1-yl)-4-pyrimidinol
CID 135401791
6-methyl-5-(3-methylbutyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-4-one
CID 135433332
2-(butylthio)-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
CID 135504848
4-(cyclohexylmethyl)-5-ethyl-2-isobutylsulfanyl-1H-pyrimidin-6-one
CID 135955695
4-(cyclohexylmethyl)-2-isobutylsulfanyl-5-isopropyl-1H-pyrimidin-6-one
CID 135955956
2-(Allylthio)-5-butyl-6-methyl-4-pyrimidinol
CID 135460592
2-(Methylthio)-5,6,7,8-tetrahydroquinazolin-4(3H)-one
CID 135435256
4H-Cycloheptapyrimidin-4-one, 3,5,6,7,8,9-hexahydro-2-(methylthio)-
CID 135618188
4-(cyclohexylmethyl)-2-isobutylsulfanyl-5-methyl-1H-pyrimidin-6-one
CID 136192909
[(4-Hydroxy-6-methyl-5-pentyl-2-pyrimidinyl)thio]acetic acid
CID 135416633
2-[[6-methyl-5-(3-methylbutyl)-4-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135491344
2-Prop-2-enylthio-3,5,6,7,8-pentahydroquinazolin-4-one
CID 135404693

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-methylbutylsulfanyl)-5-pentyl-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-(3-methylbutylsulfanyl)-5-pentyl-1H-pyrimidin-6-one (CID 135514067) is 4-methyl-2-(3-methylbutylsulfanyl)-5-pentyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-(3-methylbutylsulfanyl)-5-pentyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-(3-methylbutylsulfanyl)-5-pentyl-1H-pyrimidin-6-one is CCCCCc1c(C)nc(SCCC(C)C)[nH]c1=O.
What is the InChIKey of 4-methyl-2-(3-methylbutylsulfanyl)-5-pentyl-1H-pyrimidin-6-one?
The InChIKey is AKZZBKCMNZTUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2OS/c1-5-6-7-8-13-12(4)16-15(17-14(13)18)19-10-9-11(2)3/h11H,5-10H2,1-4H3,(H,16,17,18).
What are the key properties of 4-methyl-2-(3-methylbutylsulfanyl)-5-pentyl-1H-pyrimidin-6-one?
4-methyl-2-(3-methylbutylsulfanyl)-5-pentyl-1H-pyrimidin-6-one has a molecular weight of 282.45 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-methylbutylsulfanyl)-5-pentyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135514067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).