2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid

C14H20N4O4 — CID 54181454

IUPAC2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)O)cn2)CC1
InChIInChI=1S/C14H20N4O4/c1-14(2,3)22-13(21)18-6-4-17(5-7-18)12-15-8-10(9-16-12)11(19)20/h8-9H,4-7H2,1-3H3,(H,19,20)
InChIKeyPCCFNCYKKKIXFX-UHFFFAOYSA-N
MW308.34 g/mol
LogP1.23
Rot. Bonds2

About 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid

2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 54181454) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
PubChem CID54181454
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Name2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)O)cn2)CC1
InChIInChI=1S/C14H20N4O4/c1-14(2,3)22-13(21)18-6-4-17(5-7-18)12-15-8-10(9-16-12)11(19)20/h8-9H,4-7H2,1-3H3,(H,19,20)
InChIKeyPCCFNCYKKKIXFX-UHFFFAOYSA-N
XLogP1.23
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid (CID 54181454) is 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)O)cn2)CC1.
What is the InChIKey of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is PCCFNCYKKKIXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4/c1-14(2,3)22-13(21)18-6-4-17(5-7-18)12-15-8-10(9-16-12)11(19)20/h8-9H,4-7H2,1-3H3,(H,19,20).
What are the key properties of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 54181454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).