2-[1-(3-amino-2,2-dimethyl-3-oxopropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid

C11H15N3O4S — CID 114167625

IUPAC2-[1-(3-amino-2,2-dimethyl-3-oxopropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCC(C)(Cn1ccc(=O)nc1SCC(=O)O)C(N)=O
InChIInChI=1S/C11H15N3O4S/c1-11(2,9(12)18)6-14-4-3-7(15)13-10(14)19-5-8(16)17/h3-4H,5-6H2,1-2H3,(H2,12,18)(H,16,17)
InChIKeyOBMCIDHCIMEHSR-UHFFFAOYSA-N
MW285.33 g/mol
LogP-0.07
Rot. Bonds6

About 2-[1-(3-amino-2,2-dimethyl-3-oxopropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid

2-[1-(3-amino-2,2-dimethyl-3-oxopropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid (PubChem CID 114167625) has the molecular formula C11H15N3O4S and a molecular weight of 285.33 g/mol. Its IUPAC name is 2-[1-(3-amino-2,2-dimethyl-3-oxopropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(3-amino-2,2-dimethyl-3-oxopropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
PubChem CID114167625
Molecular FormulaC11H15N3O4S
Molecular Weight285.33 g/mol
Exact Mass285.08
IUPAC Name2-[1-(3-amino-2,2-dimethyl-3-oxopropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCC(C)(Cn1ccc(=O)nc1SCC(=O)O)C(N)=O
InChIInChI=1S/C11H15N3O4S/c1-11(2,9(12)18)6-14-4-3-7(15)13-10(14)19-5-8(16)17/h3-4H,5-6H2,1-2H3,(H2,12,18)(H,16,17)
InChIKeyOBMCIDHCIMEHSR-UHFFFAOYSA-N
XLogP-0.07
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62402942
2-[1-[3-(dimethylamino)propyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62402584
2-[1-[(4-methylcyclohexyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 63243473
2-[1-[(4-methyl-3-pyridinyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 114957567
2-[4-oxo-1-(1,3-thiazol-2-ylmethyl)pyrimidin-2-yl]sulfanylacetic acid
CID 62402575
2-[1-(2,2-dimethylpropyl)imidazol-2-yl]sulfanylacetic acid
CID 61167069
2-[1-[2-[cyclopentyl(methyl)amino]ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 63315961
2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62403103
2-(1-ethyl-4-oxopyrimidin-2-yl)sulfanyl-N-(2-methylbutan-2-yl)acetamide
CID 51108107
2-[1-(4-fluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62404177
2-(4-oxo-1-pentan-2-ylpyrimidin-2-yl)sulfanylacetic acid
CID 62403638
2-[1-[4-(dimethylamino)phenyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62403628

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-amino-2,2-dimethyl-3-oxopropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(3-amino-2,2-dimethyl-3-oxopropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid (CID 114167625) is 2-[1-(3-amino-2,2-dimethyl-3-oxopropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(3-amino-2,2-dimethyl-3-oxopropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(3-amino-2,2-dimethyl-3-oxopropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid is CC(C)(Cn1ccc(=O)nc1SCC(=O)O)C(N)=O.
What is the InChIKey of 2-[1-(3-amino-2,2-dimethyl-3-oxopropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is OBMCIDHCIMEHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-11(2,9(12)18)6-14-4-3-7(15)13-10(14)19-5-8(16)17/h3-4H,5-6H2,1-2H3,(H2,12,18)(H,16,17).
What are the key properties of 2-[1-(3-amino-2,2-dimethyl-3-oxopropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
2-[1-(3-amino-2,2-dimethyl-3-oxopropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 285.33 g/mol, XLogP of -0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-amino-2,2-dimethyl-3-oxopropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 114167625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).