2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid

C12H16N2O3S — CID 105355115

IUPAC2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
SMILESCC(C)C(Sc1cc(=O)[nH]c(C2CC2)n1)C(=O)O
InChIInChI=1S/C12H16N2O3S/c1-6(2)10(12(16)17)18-9-5-8(15)13-11(14-9)7-3-4-7/h5-7,10H,3-4H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyXSXCKIODUYYUCH-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.85
Rot. Bonds5

About 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid

2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid (PubChem CID 105355115) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
PubChem CID105355115
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
SMILESCC(C)C(Sc1cc(=O)[nH]c(C2CC2)n1)C(=O)O
InChIInChI=1S/C12H16N2O3S/c1-6(2)10(12(16)17)18-9-5-8(15)13-11(14-9)7-3-4-7/h5-7,10H,3-4H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyXSXCKIODUYYUCH-UHFFFAOYSA-N
XLogP1.85
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354818
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354824
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354864
2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105355055
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
CID 105355154
3-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105355347
2-cyclopropyl-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107771078
methyl 2-[1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107776855
2-[1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid
CID 113602926
2-[1-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid
CID 113602927
methyl 2-methyl-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoate
CID 113602934
methyl 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate
CID 113602935

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid (CID 105355115) is 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid is CC(C)C(Sc1cc(=O)[nH]c(C2CC2)n1)C(=O)O.
What is the InChIKey of 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid?
The InChIKey is XSXCKIODUYYUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-6(2)10(12(16)17)18-9-5-8(15)13-11(14-9)7-3-4-7/h5-7,10H,3-4H2,1-2H3,(H,16,17)(H,13,14,15).
What are the key properties of 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid?
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid has a molecular weight of 268.34 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 105355115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).