2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrimidine-5-carboxylic acid

C13H19N3O4 — CID 165463164

IUPAC2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrimidine-5-carboxylic acid
SMILESCN(CCc1ncc(C(=O)O)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H19N3O4/c1-13(2,3)20-12(19)16(4)6-5-10-14-7-9(8-15-10)11(17)18/h7-8H,5-6H2,1-4H3,(H,17,18)
InChIKeyOMAZVWHBPBWYAO-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.58
Rot. Bonds4

About 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrimidine-5-carboxylic acid

2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrimidine-5-carboxylic acid (PubChem CID 165463164) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrimidine-5-carboxylic acid
PubChem CID165463164
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrimidine-5-carboxylic acid
SMILESCN(CCc1ncc(C(=O)O)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H19N3O4/c1-13(2,3)20-12(19)16(4)6-5-10-14-7-9(8-15-10)11(17)18/h7-8H,5-6H2,1-4H3,(H,17,18)
InChIKeyOMAZVWHBPBWYAO-UHFFFAOYSA-N
XLogP1.58
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-methyl-N-[2-(1H-pyrazol-5-yl)ethyl]carbamate
CID 122492608
tert-butyl N-[2-(4-aminophenyl)ethyl]-N-methylcarbamate
CID 10083475
tert-butyl N-methyl-N-[2-oxo-2-(1,2-thiazol-4-yl)ethyl]carbamate
CID 165471309
tert-butyl N-methyl-N-(3-trimethylsilylpropyl)carbamate
CID 159187536
3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]benzoic acid
CID 166174882
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
tert-butyl N-[2-[(5S,6R)-5,6-dihydroxycyclohexen-1-yl]ethyl]-N-methylcarbamate
CID 44549440
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl benzoate
CID 137320760
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylazanium
CID 7006641
tert-butyl N-methyl-N-[[5-(4-phenylphenyl)-1H-imidazol-2-yl]methyl]carbamate
CID 67214930
[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]pyrimidin-5-yl]boronic acid
CID 155897484
tert-butyl N-[(6-amino-3-pyridinyl)methyl]-N-methylcarbamate
CID 164526047

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrimidine-5-carboxylic acid (CID 165463164) is 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrimidine-5-carboxylic acid is CN(CCc1ncc(C(=O)O)cn1)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrimidine-5-carboxylic acid?
The InChIKey is OMAZVWHBPBWYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-13(2,3)20-12(19)16(4)6-5-10-14-7-9(8-15-10)11(17)18/h7-8H,5-6H2,1-4H3,(H,17,18).
What are the key properties of 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrimidine-5-carboxylic acid?
2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrimidine-5-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 165463164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).