2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid

C50H54N6O6 — CID 158975082

IUPAC2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid
SMILESO=C(O)COCC1CCC(c2cncc(N(c3ccccc3)c3ccccc3)n2)CC1.O=C(O)COCC1CCC(c2cncc(N(c3ccccc3)c3ccccc3)n2)CC1
InChIInChI=1S/2C25H27N3O3/c2*29-25(30)18-31-17-19-11-13-20(14-12-19)23-15-26-16-24(27-23)28(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h2*1-10,15-16,19-20H,11-14,17-18H2,(H,29,30)
InChIKeyJOHGULZNZQYLHM-UHFFFAOYSA-N
MW835.02 g/mol
LogP10.64
Rot. Bonds16

About 2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid

2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid (PubChem CID 158975082) has the molecular formula C50H54N6O6 and a molecular weight of 835.02 g/mol. Its IUPAC name is 2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid
PubChem CID158975082
Molecular FormulaC50H54N6O6
Molecular Weight835.02 g/mol
Exact Mass834.41
IUPAC Name2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid
SMILESO=C(O)COCC1CCC(c2cncc(N(c3ccccc3)c3ccccc3)n2)CC1.O=C(O)COCC1CCC(c2cncc(N(c3ccccc3)c3ccccc3)n2)CC1
InChIInChI=1S/2C25H27N3O3/c2*29-25(30)18-31-17-19-11-13-20(14-12-19)23-15-26-16-24(27-23)28(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h2*1-10,15-16,19-20H,11-14,17-18H2,(H,29,30)
InChIKeyJOHGULZNZQYLHM-UHFFFAOYSA-N
XLogP10.64
TPSA151.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.02
LogP ≤ 510.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[[4-[6-(N-cyclohexa-1,5-dien-1-ylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid
CID 155395293
2-[[1-[6-(N-(3-fluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid
CID 139402131
ethyl 2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohex-3-en-1-yl]methoxy]acetate
CID 139402195
tert-butyl 2-[[1-[6-(N-(4-methoxyphenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
CID 139402198
tert-butyl 2-[[1-[6-(N-[3-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
CID 139402208
sodium;2-[[4-[[(3-fluorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid;hydride
CID 173215030
2-[[4-[(3-cyclopropyl-4-iodo-5-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetic acid
CID 90219369
2-[[4-[[[(4-chloro-2-fluorophenyl)-phenylcarbamoyl]amino]methyl]cyclohexyl]methoxy]acetic acid
CID 151116248
2-[[4-[(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)methyl]cyclohexyl]methoxy]acetic acid
CID 91006520
2-[[4-[(5-bromo-4-phenyl-3-propylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetic acid
CID 67385054
2-[2-[[2-(cyclopropylmethoxy)acetyl]amino]phenyl]acetic acid
CID 119218359
propyl 2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetate
CID 170655002

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid (CID 158975082) is 2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid is O=C(O)COCC1CCC(c2cncc(N(c3ccccc3)c3ccccc3)n2)CC1.O=C(O)COCC1CCC(c2cncc(N(c3ccccc3)c3ccccc3)n2)CC1.
What is the InChIKey of 2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid?
The InChIKey is JOHGULZNZQYLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H27N3O3/c2*29-25(30)18-31-17-19-11-13-20(14-12-19)23-15-26-16-24(27-23)28(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h2*1-10,15-16,19-20H,11-14,17-18H2,(H,29,30).
What are the key properties of 2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid?
2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid has a molecular weight of 835.02 g/mol, XLogP of 10.64, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid is sourced from PubChem (CID 158975082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).