tert-butyl (2S)-3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate

C14H22N2O4 — CID 145172903

IUPACtert-butyl (2S)-3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate
SMILESCc1cc(=O)n([C@H](C(=O)OC(C)(C)C)C(C)C)c(=O)[nH]1
InChIInChI=1S/C14H22N2O4/c1-8(2)11(12(18)20-14(4,5)6)16-10(17)7-9(3)15-13(16)19/h7-8,11H,1-6H3,(H,15,19)/t11-/m0/s1
InChIKeyHRFFONOWVQZRCZ-NSHDSACASA-N
MW282.34 g/mol
LogP1.38
Rot. Bonds3

About tert-butyl (2S)-3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate

tert-butyl (2S)-3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate (PubChem CID 145172903) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate
PubChem CID145172903
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Nametert-butyl (2S)-3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate
SMILESCc1cc(=O)n([C@H](C(=O)OC(C)(C)C)C(C)C)c(=O)[nH]1
InChIInChI=1S/C14H22N2O4/c1-8(2)11(12(18)20-14(4,5)6)16-10(17)7-9(3)15-13(16)19/h7-8,11H,1-6H3,(H,15,19)/t11-/m0/s1
InChIKeyHRFFONOWVQZRCZ-NSHDSACASA-N
XLogP1.38
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate (CID 145172903) is tert-butyl (2S)-3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate is Cc1cc(=O)n([C@H](C(=O)OC(C)(C)C)C(C)C)c(=O)[nH]1.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate?
The InChIKey is HRFFONOWVQZRCZ-NSHDSACASA-N. The full InChI is InChI=1S/C14H22N2O4/c1-8(2)11(12(18)20-14(4,5)6)16-10(17)7-9(3)15-13(16)19/h7-8,11H,1-6H3,(H,15,19)/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate?
tert-butyl (2S)-3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate has a molecular weight of 282.34 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate is sourced from PubChem (CID 145172903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).