methyl 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoate

C14H21N3O4 — CID 43408263

IUPACmethyl 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)Cc1c(C)nc(=O)[nH]c1C)C(C)C
InChIInChI=1S/C14H21N3O4/c1-7(2)12(13(19)21-5)17-11(18)6-10-8(3)15-14(20)16-9(10)4/h7,12H,6H2,1-5H3,(H,17,18)(H,15,16,20)
InChIKeyMHWZODIIGOGABY-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.24
Rot. Bonds5

About methyl 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoate

methyl 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoate (PubChem CID 43408263) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoate
PubChem CID43408263
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Namemethyl 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)Cc1c(C)nc(=O)[nH]c1C)C(C)C
InChIInChI=1S/C14H21N3O4/c1-7(2)12(13(19)21-5)17-11(18)6-10-8(3)15-14(20)16-9(10)4/h7,12H,6H2,1-5H3,(H,17,18)(H,15,16,20)
InChIKeyMHWZODIIGOGABY-UHFFFAOYSA-N
XLogP0.24
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoate (CID 43408263) is methyl 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)Cc1c(C)nc(=O)[nH]c1C)C(C)C.
What is the InChIKey of methyl 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoate?
The InChIKey is MHWZODIIGOGABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-7(2)12(13(19)21-5)17-11(18)6-10-8(3)15-14(20)16-9(10)4/h7,12H,6H2,1-5H3,(H,17,18)(H,15,16,20).
What are the key properties of methyl 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoate?
methyl 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoate has a molecular weight of 295.34 g/mol, XLogP of 0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 43408263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).