methyl 2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-4-yl]acetate

C12H17N3O4 — CID 135744001

IUPACmethyl 2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(NC(=O)C(C)(C)C)n1
InChIInChI=1S/C12H17N3O4/c1-12(2,3)10(18)15-11-13-7(5-8(16)14-11)6-9(17)19-4/h5H,6H2,1-4H3,(H2,13,14,15,16,18)
InChIKeyKQZVWBOWQBUDAO-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.47
Rot. Bonds3

About methyl 2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-4-yl]acetate

methyl 2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135744001) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is methyl 2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-4-yl]acetate
PubChem CID135744001
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Namemethyl 2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(NC(=O)C(C)(C)C)n1
InChIInChI=1S/C12H17N3O4/c1-12(2,3)10(18)15-11-13-7(5-8(16)14-11)6-9(17)19-4/h5H,6H2,1-4H3,(H2,13,14,15,16,18)
InChIKeyKQZVWBOWQBUDAO-UHFFFAOYSA-N
XLogP0.47
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135744001) is methyl 2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]c(NC(=O)C(C)(C)C)n1.
What is the InChIKey of methyl 2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-4-yl]acetate?
The InChIKey is KQZVWBOWQBUDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-12(2,3)10(18)15-11-13-7(5-8(16)14-11)6-9(17)19-4/h5H,6H2,1-4H3,(H2,13,14,15,16,18).
What are the key properties of methyl 2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-4-yl]acetate?
methyl 2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 267.28 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135744001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).