2-[[4-methyl-5-(3-methylbutyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid

C12H18N2O3S — CID 135547367

IUPAC2-[[4-methyl-5-(3-methylbutyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid
SMILESCc1nc(SCC(=O)O)[nH]c(=O)c1CCC(C)C
InChIInChI=1S/C12H18N2O3S/c1-7(2)4-5-9-8(3)13-12(14-11(9)17)18-6-10(15)16/h7H,4-6H2,1-3H3,(H,15,16)(H,13,14,17)
InChIKeyQCTHKKKZBKFCKX-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.84
Rot. Bonds6

About 2-[[4-methyl-5-(3-methylbutyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid

2-[[4-methyl-5-(3-methylbutyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid (PubChem CID 135547367) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-[[4-methyl-5-(3-methylbutyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-methyl-5-(3-methylbutyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid
PubChem CID135547367
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-[[4-methyl-5-(3-methylbutyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid
SMILESCc1nc(SCC(=O)O)[nH]c(=O)c1CCC(C)C
InChIInChI=1S/C12H18N2O3S/c1-7(2)4-5-9-8(3)13-12(14-11(9)17)18-6-10(15)16/h7H,4-6H2,1-3H3,(H,15,16)(H,13,14,17)
InChIKeyQCTHKKKZBKFCKX-UHFFFAOYSA-N
XLogP1.84
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(3-methylbutyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-methyl-5-(3-methylbutyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid (CID 135547367) is 2-[[4-methyl-5-(3-methylbutyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-methyl-5-(3-methylbutyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-methyl-5-(3-methylbutyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid is Cc1nc(SCC(=O)O)[nH]c(=O)c1CCC(C)C.
What is the InChIKey of 2-[[4-methyl-5-(3-methylbutyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid?
The InChIKey is QCTHKKKZBKFCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-7(2)4-5-9-8(3)13-12(14-11(9)17)18-6-10(15)16/h7H,4-6H2,1-3H3,(H,15,16)(H,13,14,17).
What are the key properties of 2-[[4-methyl-5-(3-methylbutyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid?
2-[[4-methyl-5-(3-methylbutyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid has a molecular weight of 270.35 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(3-methylbutyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 135547367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).