2-methylpropyl 4-(6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate

C13H20N4O3 — CID 136539452

IUPAC2-methylpropyl 4-(6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(c2cc(=O)[nH]cn2)CC1
InChIInChI=1S/C13H20N4O3/c1-10(2)8-20-13(19)17-5-3-16(4-6-17)11-7-12(18)15-9-14-11/h7,9-10H,3-6,8H2,1-2H3,(H,14,15,18)
InChIKeyYJTWSRZVEMZQPY-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.68
Rot. Bonds3

About 2-methylpropyl 4-(6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate

2-methylpropyl 4-(6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 136539452) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-methylpropyl 4-(6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID136539452
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-methylpropyl 4-(6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(c2cc(=O)[nH]cn2)CC1
InChIInChI=1S/C13H20N4O3/c1-10(2)8-20-13(19)17-5-3-16(4-6-17)11-7-12(18)15-9-14-11/h7,9-10H,3-6,8H2,1-2H3,(H,14,15,18)
InChIKeyYJTWSRZVEMZQPY-UHFFFAOYSA-N
XLogP0.68
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-(6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate (CID 136539452) is 2-methylpropyl 4-(6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate is CC(C)COC(=O)N1CCN(c2cc(=O)[nH]cn2)CC1.
What is the InChIKey of 2-methylpropyl 4-(6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is YJTWSRZVEMZQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-10(2)8-20-13(19)17-5-3-16(4-6-17)11-7-12(18)15-9-14-11/h7,9-10H,3-6,8H2,1-2H3,(H,14,15,18).
What are the key properties of 2-methylpropyl 4-(6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate?
2-methylpropyl 4-(6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 280.33 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 136539452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).