(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl) acetate

C9H12N2O3 — CID 175053803

IUPAC(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl) acetate
SMILESCC(=O)Oc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C9H12N2O3/c1-5(2)9-10-7(13)4-8(11-9)14-6(3)12/h4-5H,1-3H3,(H,10,11,13)
InChIKeySUJJLLQPMOCXAF-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.82
Rot. Bonds2

About (6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl) acetate

(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl) acetate (PubChem CID 175053803) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is (6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl) acetate.

Molecular Properties

Compound Name(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl) acetate
PubChem CID175053803
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl) acetate
SMILESCC(=O)Oc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C9H12N2O3/c1-5(2)9-10-7(13)4-8(11-9)14-6(3)12/h4-5H,1-3H3,(H,10,11,13)
InChIKeySUJJLLQPMOCXAF-UHFFFAOYSA-N
XLogP0.82
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl) acetate?
The IUPAC name of (6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl) acetate (CID 175053803) is (6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl) acetate.
What is the SMILES notation for (6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl) acetate?
The canonical SMILES for (6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl) acetate is CC(=O)Oc1cc(=O)[nH]c(C(C)C)n1.
What is the InChIKey of (6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl) acetate?
The InChIKey is SUJJLLQPMOCXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-5(2)9-10-7(13)4-8(11-9)14-6(3)12/h4-5H,1-3H3,(H,10,11,13).
What are the key properties of (6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl) acetate?
(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl) acetate has a molecular weight of 196.21 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl) acetate is sourced from PubChem (CID 175053803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).