2-[2,2,3,3,5,5,6,6-octadeuterio-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid

C14H20N4O4 — CID 155795215

IUPAC2-[2,2,3,3,5,5,6,6-octadeuterio-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
SMILES[2H]C1([2H])N(C(=O)OC(C)(C)C)C([2H])([2H])C([2H])([2H])N(c2ncc(C(=O)O)cn2)C1([2H])[2H]
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)/i4D2,5D2,6D2,7D2
InChIKeyPCCFNCYKKKIXFX-DUSUNJSHSA-N
MW316.39 g/mol
LogP1.23
Rot. Bonds2

About 2-[2,2,3,3,5,5,6,6-octadeuterio-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid

2-[2,2,3,3,5,5,6,6-octadeuterio-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 155795215) has the molecular formula C14H20N4O4 and a molecular weight of 316.39 g/mol. Its IUPAC name is 2-[2,2,3,3,5,5,6,6-octadeuterio-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[2,2,3,3,5,5,6,6-octadeuterio-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
PubChem CID155795215
Molecular FormulaC14H20N4O4
Molecular Weight316.39 g/mol
Exact Mass316.20
IUPAC Name2-[2,2,3,3,5,5,6,6-octadeuterio-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
SMILES[2H]C1([2H])N(C(=O)OC(C)(C)C)C([2H])([2H])C([2H])([2H])N(c2ncc(C(=O)O)cn2)C1([2H])[2H]
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)/i4D2,5D2,6D2,7D2
InChIKeyPCCFNCYKKKIXFX-DUSUNJSHSA-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 ≤ 500316.39
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2,2,3,3,5,5,6,6-octadeuterio-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-(5-ethoxycarbonylpyrimidin-2-yl)piperazine-1-carboxylate
CID 155795223
tert-butyl 4-(5-aminopyrimidin-2-yl)piperazine-1-carboxylate
CID 59464319
2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-1,8-diazaspiro[4.5]decan-1-yl]pyrimidine-5-carboxylic acid
CID 121403577
tert-butyl 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 140897250
1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]piperidine-4-carboxylic acid
CID 155677799
tert-butyl 4-(5-aminopyrimidin-2-yl)-1,4-diazepane-1-carboxylate
CID 114518320
tert-butyl 4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 24959968
2-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid
CID 146223714
5-bromo-2-chloropyrimidine;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate
CID 157454691
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
tert-butyl 8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 156821670
ethyl 2-[4-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 146223682

Frequently Asked Questions

What is the IUPAC name of 2-[2,2,3,3,5,5,6,6-octadeuterio-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[2,2,3,3,5,5,6,6-octadeuterio-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid (CID 155795215) is 2-[2,2,3,3,5,5,6,6-octadeuterio-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[2,2,3,3,5,5,6,6-octadeuterio-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[2,2,3,3,5,5,6,6-octadeuterio-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid is [2H]C1([2H])N(C(=O)OC(C)(C)C)C([2H])([2H])C([2H])([2H])N(c2ncc(C(=O)O)cn2)C1([2H])[2H].
What is the InChIKey of 2-[2,2,3,3,5,5,6,6-octadeuterio-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is PCCFNCYKKKIXFX-DUSUNJSHSA-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)/i4D2,5D2,6D2,7D2.
What are the key properties of 2-[2,2,3,3,5,5,6,6-octadeuterio-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?
2-[2,2,3,3,5,5,6,6-octadeuterio-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 316.39 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-[2,2,3,3,5,5,6,6-octadeuterio-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 155795215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).