methyl 2-[[5-[(4-propan-2-ylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate

C22H22N4O3 — CID 109292025

IUPACmethyl 2-[[5-[(4-propan-2-ylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cnc(C(=O)Nc2ccc(C(C)C)cc2)cn1
InChIInChI=1S/C22H22N4O3/c1-14(2)15-8-10-16(11-9-15)25-21(27)19-12-24-20(13-23-19)26-18-7-5-4-6-17(18)22(28)29-3/h4-14H,1-3H3,(H,24,26)(H,25,27)
InChIKeyNODDZWBCANJPAI-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.38
Rot. Bonds6

About methyl 2-[[5-[(4-propan-2-ylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate

methyl 2-[[5-[(4-propan-2-ylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate (PubChem CID 109292025) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 2-[[5-[(4-propan-2-ylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-[(4-propan-2-ylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate
PubChem CID109292025
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Namemethyl 2-[[5-[(4-propan-2-ylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cnc(C(=O)Nc2ccc(C(C)C)cc2)cn1
InChIInChI=1S/C22H22N4O3/c1-14(2)15-8-10-16(11-9-15)25-21(27)19-12-24-20(13-23-19)26-18-7-5-4-6-17(18)22(28)29-3/h4-14H,1-3H3,(H,24,26)(H,25,27)
InChIKeyNODDZWBCANJPAI-UHFFFAOYSA-N
XLogP4.38
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[5-[(3,4-dimethylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate
CID 109291003
5-(2-ethoxyanilino)-N-(4-propan-2-ylphenyl)pyrazine-2-carboxamide
CID 109292013
methyl 2-[[5-(4-fluoroanilino)pyrazine-2-carbonyl]amino]benzoate
CID 109292564
methyl 2-[[6-(4-propan-2-ylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109163056
N-(2-fluorophenyl)-5-(4-propan-2-ylanilino)pyrazine-2-carboxamide
CID 109292042
methyl 2-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate
CID 109280991
methyl 4-[[5-(2-ethylanilino)pyrazine-2-carbonyl]amino]benzoate
CID 109291565
methyl 2-[[6-[(4-methoxyphenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109199882
methyl 2-[[2-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109316110
methyl 2-[[5-(3-methoxyanilino)pyrazine-2-carbonyl]amino]benzoate
CID 109293535
N-(4-methoxyphenyl)-5-(2-methylanilino)pyrazine-2-carboxamide
CID 109289766
5-(2-chloroanilino)-N-(4-ethylphenyl)pyrazine-2-carboxamide
CID 109291594

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(4-propan-2-ylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[5-[(4-propan-2-ylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate (CID 109292025) is methyl 2-[[5-[(4-propan-2-ylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-[(4-propan-2-ylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-[(4-propan-2-ylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate is COC(=O)c1ccccc1Nc1cnc(C(=O)Nc2ccc(C(C)C)cc2)cn1.
What is the InChIKey of methyl 2-[[5-[(4-propan-2-ylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate?
The InChIKey is NODDZWBCANJPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-14(2)15-8-10-16(11-9-15)25-21(27)19-12-24-20(13-23-19)26-18-7-5-4-6-17(18)22(28)29-3/h4-14H,1-3H3,(H,24,26)(H,25,27).
What are the key properties of methyl 2-[[5-[(4-propan-2-ylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate?
methyl 2-[[5-[(4-propan-2-ylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate has a molecular weight of 390.44 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(4-propan-2-ylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate is sourced from PubChem (CID 109292025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).