5-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]pyridine-3-carboxylic acid

C22H22N4O4 — CID 11153992

IUPAC5-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)c1cncc(-c2cncc(C(=O)O)c2)n1
InChIInChI=1S/C22H22N4O4/c1-22(2,3)30-21(29)26(14-15-7-5-4-6-8-15)19-13-24-12-18(25-19)16-9-17(20(27)28)11-23-10-16/h4-13H,14H2,1-3H3,(H,27,28)
InChIKeyUUNSOFDKTSVMLA-UHFFFAOYSA-N
MW406.44 g/mol
LogP4.18
Rot. Bonds5

About 5-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]pyridine-3-carboxylic acid

5-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]pyridine-3-carboxylic acid (PubChem CID 11153992) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 5-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]pyridine-3-carboxylic acid
PubChem CID11153992
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name5-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)c1cncc(-c2cncc(C(=O)O)c2)n1
InChIInChI=1S/C22H22N4O4/c1-22(2,3)30-21(29)26(14-15-7-5-4-6-8-15)19-13-24-12-18(25-19)16-9-17(20(27)28)11-23-10-16/h4-13H,14H2,1-3H3,(H,27,28)
InChIKeyUUNSOFDKTSVMLA-UHFFFAOYSA-N
XLogP4.18
TPSA105.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-benzyl-N-(pyridine-3-carbonyl)carbamate
CID 101149304
tert-butyl N-benzyl-N-[2-(2-methylpropylamino)-6-[(E)-2-phenylethenyl]pyrimidin-4-yl]carbamate
CID 25131898
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
tert-butyl N-[5-[6-[4-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-3-pyridinyl]-N-(3-pyridin-4-ylpropyl)carbamate
CID 21300385
tert-butyl N-[(3-methylphenyl)methyl]-N-phenylcarbamate
CID 143695884
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-1H-benzimidazole-4-carboxylic acid
CID 175373879
5-(2-ethylphenyl)pyridine-3-carboxylic acid
CID 56715011
2-[3-[6-(dimethylamino)pyrazin-2-yl]phenyl]acetic acid
CID 155912044
tert-butyl N-benzyl-N-(2,5-dimethoxyphenyl)carbamate
CID 10472618
tert-butyl N-(4-amino-5-phenyl-3-pyridinyl)-N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate
CID 10480115
tert-butyl N-benzyl-N-(2-hydroxypropan-2-yl)carbamate
CID 139793857
6-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid
CID 141102959

Frequently Asked Questions

What is the IUPAC name of 5-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]pyridine-3-carboxylic acid (CID 11153992) is 5-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N(Cc1ccccc1)c1cncc(-c2cncc(C(=O)O)c2)n1.
What is the InChIKey of 5-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]pyridine-3-carboxylic acid?
The InChIKey is UUNSOFDKTSVMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-22(2,3)30-21(29)26(14-15-7-5-4-6-8-15)19-13-24-12-18(25-19)16-9-17(20(27)28)11-23-10-16/h4-13H,14H2,1-3H3,(H,27,28).
What are the key properties of 5-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]pyridine-3-carboxylic acid?
5-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]pyridine-3-carboxylic acid has a molecular weight of 406.44 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 11153992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).