4-[6-[2-methoxy-5-(propan-2-ylamino)anilino]pyrazin-2-yl]benzoic acid

C21H22N4O3 — CID 177379120

IUPAC4-[6-[2-methoxy-5-(propan-2-ylamino)anilino]pyrazin-2-yl]benzoic acid
SMILESCOc1ccc(NC(C)C)cc1Nc1cncc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C21H22N4O3/c1-13(2)23-16-8-9-19(28-3)17(10-16)24-20-12-22-11-18(25-20)14-4-6-15(7-5-14)21(26)27/h4-13,23H,1-3H3,(H,24,25)(H,26,27)
InChIKeyAVPJUFLLTXXDII-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.41
Rot. Bonds7

About 4-[6-[2-methoxy-5-(propan-2-ylamino)anilino]pyrazin-2-yl]benzoic acid

4-[6-[2-methoxy-5-(propan-2-ylamino)anilino]pyrazin-2-yl]benzoic acid (PubChem CID 177379120) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-[6-[2-methoxy-5-(propan-2-ylamino)anilino]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-[2-methoxy-5-(propan-2-ylamino)anilino]pyrazin-2-yl]benzoic acid
PubChem CID177379120
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name4-[6-[2-methoxy-5-(propan-2-ylamino)anilino]pyrazin-2-yl]benzoic acid
SMILESCOc1ccc(NC(C)C)cc1Nc1cncc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C21H22N4O3/c1-13(2)23-16-8-9-19(28-3)17(10-16)24-20-12-22-11-18(25-20)14-4-6-15(7-5-14)21(26)27/h4-13,23H,1-3H3,(H,24,25)(H,26,27)
InChIKeyAVPJUFLLTXXDII-UHFFFAOYSA-N
XLogP4.41
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzamide
CID 11696578
4-[[4,6-bis(2,5-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoic acid
CID 1270210
4-(6-amino-5-methoxy-2-pyridinyl)benzoic acid
CID 82556304
5-(2,5-dimethoxyanilino)-N-propan-2-ylpyridine-3-carboxamide
CID 109223294
N-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]phenyl]formamide
CID 87201830
N-(2,5-dimethoxyphenyl)-5-(propan-2-ylamino)pyridine-2-carboxamide
CID 109179771
2-chloro-6-(2,5-dimethoxyanilino)pyridine-4-carboxylic acid
CID 43166932
5-[[6-[4-[[hydroxy-[4-(trifluoromethyl)anilino]methyl]amino]phenyl]pyrazin-2-yl]amino]-2,3-dimethoxybenzaldehyde
CID 162603766
2,6-difluoro-N-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]phenyl]benzamide
CID 66912565
5-(propan-2-ylamino)pyridine-3-carboxylic acid
CID 79694248
4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid
CID 69019170
6-N-(2-methoxyphenyl)-2-phenyl-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 112879380

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-methoxy-5-(propan-2-ylamino)anilino]pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[6-[2-methoxy-5-(propan-2-ylamino)anilino]pyrazin-2-yl]benzoic acid (CID 177379120) is 4-[6-[2-methoxy-5-(propan-2-ylamino)anilino]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-[2-methoxy-5-(propan-2-ylamino)anilino]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[6-[2-methoxy-5-(propan-2-ylamino)anilino]pyrazin-2-yl]benzoic acid is COc1ccc(NC(C)C)cc1Nc1cncc(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[6-[2-methoxy-5-(propan-2-ylamino)anilino]pyrazin-2-yl]benzoic acid?
The InChIKey is AVPJUFLLTXXDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-13(2)23-16-8-9-19(28-3)17(10-16)24-20-12-22-11-18(25-20)14-4-6-15(7-5-14)21(26)27/h4-13,23H,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 4-[6-[2-methoxy-5-(propan-2-ylamino)anilino]pyrazin-2-yl]benzoic acid?
4-[6-[2-methoxy-5-(propan-2-ylamino)anilino]pyrazin-2-yl]benzoic acid has a molecular weight of 378.43 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-methoxy-5-(propan-2-ylamino)anilino]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 177379120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).