2-[(4-methyl-6-oxo-5-pentyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid

C12H18N2O3S — CID 135416633

IUPAC2-[(4-methyl-6-oxo-5-pentyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid
SMILESCCCCCc1c(C)nc(SCC(=O)O)[nH]c1=O
InChIInChI=1S/C12H18N2O3S/c1-3-4-5-6-9-8(2)13-12(14-11(9)17)18-7-10(15)16/h3-7H2,1-2H3,(H,15,16)(H,13,14,17)
InChIKeyOUVHQVZGAWVBQO-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.99
Rot. Bonds7

About 2-[(4-methyl-6-oxo-5-pentyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid

2-[(4-methyl-6-oxo-5-pentyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid (PubChem CID 135416633) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-[(4-methyl-6-oxo-5-pentyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-methyl-6-oxo-5-pentyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid
PubChem CID135416633
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-[(4-methyl-6-oxo-5-pentyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid
SMILESCCCCCc1c(C)nc(SCC(=O)O)[nH]c1=O
InChIInChI=1S/C12H18N2O3S/c1-3-4-5-6-9-8(2)13-12(14-11(9)17)18-7-10(15)16/h3-7H2,1-2H3,(H,15,16)(H,13,14,17)
InChIKeyOUVHQVZGAWVBQO-UHFFFAOYSA-N
XLogP1.99
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-heptyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic Acid
CID 1948729
2-(butylthio)-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
CID 135504848
2-(Allylthio)-5-butyl-6-methyl-4-pyrimidinol
CID 135460592
[(5-Hexyl-4,6-dihydroxypyrimidin-2-yl)sulfanyl]acetic acid
CID 1953474
[(4-Oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)thio]acetic acid
CID 135518624
(5-Butyl-4-hydroxy-6-oxo-1,6-dihydro-pyrimidin-2-ylthio)-acetic acid
CID 607792
3-(5-Butyl-4-hydroxy-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-propionic acid
CID 1965636
2-[[6-methyl-5-(3-methylbutyl)-4-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135491344
2-Propylthio-3,5,6,7,8-pentahydroquinazolin-4-one
CID 135594968
5-butyl-6-methyl-2-methylsulfanyl-1H-pyrimidin-4-one
CID 135418927
[(5-Butyl-4-hydroxy-6-methyl-2-pyrimidinyl)thio]acetic acid
CID 135432606
{[4-Hydroxy-6-methyl-5-(3-methylbutyl)-2-pyrimidinyl]thio}acetic acid
CID 135547367

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-6-oxo-5-pentyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-methyl-6-oxo-5-pentyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid (CID 135416633) is 2-[(4-methyl-6-oxo-5-pentyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-methyl-6-oxo-5-pentyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-methyl-6-oxo-5-pentyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid is CCCCCc1c(C)nc(SCC(=O)O)[nH]c1=O.
What is the InChIKey of 2-[(4-methyl-6-oxo-5-pentyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
The InChIKey is OUVHQVZGAWVBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-3-4-5-6-9-8(2)13-12(14-11(9)17)18-7-10(15)16/h3-7H2,1-2H3,(H,15,16)(H,13,14,17).
What are the key properties of 2-[(4-methyl-6-oxo-5-pentyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
2-[(4-methyl-6-oxo-5-pentyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid has a molecular weight of 270.35 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-6-oxo-5-pentyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 135416633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).