4-methyl-5-(3-methylbutyl)-2-propylsulfanyl-1H-pyrimidin-6-one

C13H22N2OS — CID 135495974

IUPAC4-methyl-5-(3-methylbutyl)-2-propylsulfanyl-1H-pyrimidin-6-one
SMILESCCCSc1nc(C)c(CCC(C)C)c(=O)[nH]1
InChIInChI=1S/C13H22N2OS/c1-5-8-17-13-14-10(4)11(12(16)15-13)7-6-9(2)3/h9H,5-8H2,1-4H3,(H,14,15,16)
InChIKeyNRGACWPKEWGOMR-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.17
Rot. Bonds6

About 4-methyl-5-(3-methylbutyl)-2-propylsulfanyl-1H-pyrimidin-6-one

4-methyl-5-(3-methylbutyl)-2-propylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135495974) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 4-methyl-5-(3-methylbutyl)-2-propylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-5-(3-methylbutyl)-2-propylsulfanyl-1H-pyrimidin-6-one
PubChem CID135495974
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name4-methyl-5-(3-methylbutyl)-2-propylsulfanyl-1H-pyrimidin-6-one
SMILESCCCSc1nc(C)c(CCC(C)C)c(=O)[nH]1
InChIInChI=1S/C13H22N2OS/c1-5-8-17-13-14-10(4)11(12(16)15-13)7-6-9(2)3/h9H,5-8H2,1-4H3,(H,14,15,16)
InChIKeyNRGACWPKEWGOMR-UHFFFAOYSA-N
XLogP3.17
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-5-(3-methylbutyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
CID 1073942
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-(5-Ethyl-4-hydroxy-6-propyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 135431903
2-Prop-2-ynylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135857082
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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(3-methylbutyl)-2-propylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-5-(3-methylbutyl)-2-propylsulfanyl-1H-pyrimidin-6-one (CID 135495974) is 4-methyl-5-(3-methylbutyl)-2-propylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-5-(3-methylbutyl)-2-propylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-5-(3-methylbutyl)-2-propylsulfanyl-1H-pyrimidin-6-one is CCCSc1nc(C)c(CCC(C)C)c(=O)[nH]1.
What is the InChIKey of 4-methyl-5-(3-methylbutyl)-2-propylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is NRGACWPKEWGOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-5-8-17-13-14-10(4)11(12(16)15-13)7-6-9(2)3/h9H,5-8H2,1-4H3,(H,14,15,16).
What are the key properties of 4-methyl-5-(3-methylbutyl)-2-propylsulfanyl-1H-pyrimidin-6-one?
4-methyl-5-(3-methylbutyl)-2-propylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 254.40 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(3-methylbutyl)-2-propylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135495974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).