6-cyclopropyl-3-[2-(hydroxymethoxy)-3-(oxan-4-yl)anilino]pyrazine-2-carboxylic acid

C20H23N3O5 — CID 170182505

IUPAC6-cyclopropyl-3-[2-(hydroxymethoxy)-3-(oxan-4-yl)anilino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1nc(C2CC2)cnc1Nc1cccc(C2CCOCC2)c1OCO
InChIInChI=1S/C20H23N3O5/c24-11-28-18-14(12-6-8-27-9-7-12)2-1-3-15(18)23-19-17(20(25)26)22-16(10-21-19)13-4-5-13/h1-3,10,12-13,24H,4-9,11H2,(H,21,23)(H,25,26)
InChIKeyFLUBNYGZOYILEJ-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.02
Rot. Bonds7

About 6-cyclopropyl-3-[2-(hydroxymethoxy)-3-(oxan-4-yl)anilino]pyrazine-2-carboxylic acid

6-cyclopropyl-3-[2-(hydroxymethoxy)-3-(oxan-4-yl)anilino]pyrazine-2-carboxylic acid (PubChem CID 170182505) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is 6-cyclopropyl-3-[2-(hydroxymethoxy)-3-(oxan-4-yl)anilino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-cyclopropyl-3-[2-(hydroxymethoxy)-3-(oxan-4-yl)anilino]pyrazine-2-carboxylic acid
PubChem CID170182505
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name6-cyclopropyl-3-[2-(hydroxymethoxy)-3-(oxan-4-yl)anilino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1nc(C2CC2)cnc1Nc1cccc(C2CCOCC2)c1OCO
InChIInChI=1S/C20H23N3O5/c24-11-28-18-14(12-6-8-27-9-7-12)2-1-3-15(18)23-19-17(20(25)26)22-16(10-21-19)13-4-5-13/h1-3,10,12-13,24H,4-9,11H2,(H,21,23)(H,25,26)
InChIKeyFLUBNYGZOYILEJ-UHFFFAOYSA-N
XLogP3.02
TPSA113.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 6-cyclopropyl-3-[2-ethoxy-3-(oxan-4-yl)anilino]pyrazine-2-carboxylate
CID 170182461
3-[3-(4-cyanophenyl)-2-(2,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylic acid
CID 162688588
methyl 6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-ethoxyanilino]pyrazine-2-carboxylate
CID 170182475
1-[6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]pyrazin-2-yl]ethanone
CID 175526009
methyl 6-cyclopropyl-3-[3-(5-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carboxylate
CID 156732849
tert-butyl 6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyanilino]pyrazine-2-carboxylate
CID 170182534
methyl 3-[3-chloro-2-(1,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylate
CID 175526003
6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]-N-methylsulfonylpyrazine-2-carboxamide
CID 175526006
2-[2-(oxan-4-yl)phenoxy]acetic acid
CID 22246374
6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carbaldehyde
CID 162688586
3-[2-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117435490
methyl 3-[4-[(4-cyclopropylnaphthalen-1-yl)amino]quinazolin-2-yl]sulfanylpropanoate
CID 175345383

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-3-[2-(hydroxymethoxy)-3-(oxan-4-yl)anilino]pyrazine-2-carboxylic acid?
The IUPAC name of 6-cyclopropyl-3-[2-(hydroxymethoxy)-3-(oxan-4-yl)anilino]pyrazine-2-carboxylic acid (CID 170182505) is 6-cyclopropyl-3-[2-(hydroxymethoxy)-3-(oxan-4-yl)anilino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-cyclopropyl-3-[2-(hydroxymethoxy)-3-(oxan-4-yl)anilino]pyrazine-2-carboxylic acid?
The canonical SMILES for 6-cyclopropyl-3-[2-(hydroxymethoxy)-3-(oxan-4-yl)anilino]pyrazine-2-carboxylic acid is O=C(O)c1nc(C2CC2)cnc1Nc1cccc(C2CCOCC2)c1OCO.
What is the InChIKey of 6-cyclopropyl-3-[2-(hydroxymethoxy)-3-(oxan-4-yl)anilino]pyrazine-2-carboxylic acid?
The InChIKey is FLUBNYGZOYILEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c24-11-28-18-14(12-6-8-27-9-7-12)2-1-3-15(18)23-19-17(20(25)26)22-16(10-21-19)13-4-5-13/h1-3,10,12-13,24H,4-9,11H2,(H,21,23)(H,25,26).
What are the key properties of 6-cyclopropyl-3-[2-(hydroxymethoxy)-3-(oxan-4-yl)anilino]pyrazine-2-carboxylic acid?
6-cyclopropyl-3-[2-(hydroxymethoxy)-3-(oxan-4-yl)anilino]pyrazine-2-carboxylic acid has a molecular weight of 385.42 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-3-[2-(hydroxymethoxy)-3-(oxan-4-yl)anilino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 170182505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).