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

C14H20N4O4 — CID 54412110

IUPAC2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2nccc(C(=O)O)n2)CC1
InChIInChI=1S/C14H20N4O4/c1-14(2,3)22-13(21)18-8-6-17(7-9-18)12-15-5-4-10(16-12)11(19)20/h4-5H,6-9H2,1-3H3,(H,19,20)
InChIKeyVUWBYFZPUMFUSB-UHFFFAOYSA-N
MW308.34 g/mol
LogP1.23
Rot. Bonds2

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

2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid (PubChem CID 54412110) 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-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
PubChem CID54412110
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Name2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2nccc(C(=O)O)n2)CC1
InChIInChI=1S/C14H20N4O4/c1-14(2,3)22-13(21)18-8-6-17(7-9-18)12-15-5-4-10(16-12)11(19)20/h4-5H,6-9H2,1-3H3,(H,19,20)
InChIKeyVUWBYFZPUMFUSB-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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Related Compounds

6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 171767601
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
tert-butyl 4-(5-aminopyrimidin-2-yl)piperazine-1-carboxylate
CID 59464319
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 131739918
tert-butyl 4-(4-chloro-5-fluoropyrimidin-2-yl)piperazine-1-carboxylate
CID 166859455
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 169205005
tert-butyl 4-[4-[2-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)ethenyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate
CID 137037026
tert-butyl 4-[4-(3-propan-2-yl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 67607113
tert-butyl 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 140897250
tert-butyl 4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)piperazine-1-carboxylate
CID 11992996
tert-butyl 4-(3-bromo-4-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 176508616

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid (CID 54412110) is 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2nccc(C(=O)O)n2)CC1.
What is the InChIKey of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid?
The InChIKey is VUWBYFZPUMFUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4/c1-14(2,3)22-13(21)18-8-6-17(7-9-18)12-15-5-4-10(16-12)11(19)20/h4-5H,6-9H2,1-3H3,(H,19,20).
What are the key properties of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid?
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-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-4-carboxylic acid is sourced from PubChem (CID 54412110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).