(3S)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoic acid

C10H14N2O4 — CID 7053157

IUPAC(3S)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoic acid
SMILESC[C@@H](CC(=O)O)c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C10H14N2O4/c1-6(4-8(13)14)7-5-11(2)10(16)12(3)9(7)15/h5-6H,4H2,1-3H3,(H,13,14)/t6-/m0/s1
InChIKeyXIDXCFOHGHYXFN-LURJTMIESA-N
MW226.23 g/mol
LogP-0.34
Rot. Bonds3

About (3S)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoic acid

(3S)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoic acid (PubChem CID 7053157) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is (3S)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoic acid
PubChem CID7053157
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name(3S)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoic acid
SMILESC[C@@H](CC(=O)O)c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C10H14N2O4/c1-6(4-8(13)14)7-5-11(2)10(16)12(3)9(7)15/h5-6H,4H2,1-3H3,(H,13,14)/t6-/m0/s1
InChIKeyXIDXCFOHGHYXFN-LURJTMIESA-N
XLogP-0.34
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-(Carboxyethyl)ethyl)thymine
CID 10656829
3-(1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-propionic acid
CID 2748596
3-(1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-propionic acid methyl ester
CID 2748608
Tert-butyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-methylpropanoate
CID 135026684
(R,S)-3-(1,3,6-Trimethyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-butyric acid
CID 7053152
3-(1,3,4-Trimethyl-2,6-dioxopyrimidin-5-yl)butanoic acid
CID 2748597
3-(1,3-Dimethyl-2,4-dioxopyrimidin-5-yl)butanoic acid
CID 2748599
Methyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoate
CID 2748602
Ethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)propanoate
CID 2748610
Ethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoate
CID 2751137
3-(2,4-dioxo-1H-pyrimidin-5-yl)propanoic acid
CID 18970257
3-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methylpropanoic acid
CID 150036761

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoic acid?
The IUPAC name of (3S)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoic acid (CID 7053157) is (3S)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoic acid.
What is the SMILES notation for (3S)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoic acid?
The canonical SMILES for (3S)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoic acid is C[C@@H](CC(=O)O)c1cn(C)c(=O)n(C)c1=O.
What is the InChIKey of (3S)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoic acid?
The InChIKey is XIDXCFOHGHYXFN-LURJTMIESA-N. The full InChI is InChI=1S/C10H14N2O4/c1-6(4-8(13)14)7-5-11(2)10(16)12(3)9(7)15/h5-6H,4H2,1-3H3,(H,13,14)/t6-/m0/s1.
What are the key properties of (3S)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoic acid?
(3S)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoic acid has a molecular weight of 226.23 g/mol, XLogP of -0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoic acid is sourced from PubChem (CID 7053157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).