(E)-3-[3-[5-amino-6-(4-methoxyanilino)pyrazin-2-yl]phenyl]prop-2-enoic acid

C20H18N4O3 — CID 69271811

IUPAC(E)-3-[3-[5-amino-6-(4-methoxyanilino)pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(Nc2nc(-c3cccc(/C=C/C(=O)O)c3)cnc2N)cc1
InChIInChI=1S/C20H18N4O3/c1-27-16-8-6-15(7-9-16)23-20-19(21)22-12-17(24-20)14-4-2-3-13(11-14)5-10-18(25)26/h2-12H,1H3,(H2,21,22)(H,23,24)(H,25,26)/b10-5+
InChIKeyDUVGNZBAUHSNJR-BJMVGYQFSA-N
MW362.39 g/mol
LogP3.58
Rot. Bonds6

About (E)-3-[3-[5-amino-6-(4-methoxyanilino)pyrazin-2-yl]phenyl]prop-2-enoic acid

(E)-3-[3-[5-amino-6-(4-methoxyanilino)pyrazin-2-yl]phenyl]prop-2-enoic acid (PubChem CID 69271811) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is (E)-3-[3-[5-amino-6-(4-methoxyanilino)pyrazin-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[5-amino-6-(4-methoxyanilino)pyrazin-2-yl]phenyl]prop-2-enoic acid
PubChem CID69271811
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name(E)-3-[3-[5-amino-6-(4-methoxyanilino)pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(Nc2nc(-c3cccc(/C=C/C(=O)O)c3)cnc2N)cc1
InChIInChI=1S/C20H18N4O3/c1-27-16-8-6-15(7-9-16)23-20-19(21)22-12-17(24-20)14-4-2-3-13(11-14)5-10-18(25)26/h2-12H,1H3,(H2,21,22)(H,23,24)(H,25,26)/b10-5+
InChIKeyDUVGNZBAUHSNJR-BJMVGYQFSA-N
XLogP3.58
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-(4-methoxyphenyl)phenyl]prop-2-enoic acid
CID 11161124
3-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enoic acid
CID 67160365
3-[3-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 54322707
(E)-3-[3-[2-(3-methoxyanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 59354604
3-amino-6-(3-methoxyphenyl)-N-phenylpyrazine-2-carboxamide
CID 52937360
(E)-3-[3-[2-(3,5-dimethoxyanilino)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 89082022
(E)-3-[3-[6-[(2-amino-2-oxoethyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid
CID 24811688
3-[3-[3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid
CID 67006154
3-[4-[(3-methoxyquinoxalin-2-yl)amino]phenyl]prop-2-enoic acid
CID 171140921
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
CID 69129935
CID 69129935
(Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid
CID 93043949

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[5-amino-6-(4-methoxyanilino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[5-amino-6-(4-methoxyanilino)pyrazin-2-yl]phenyl]prop-2-enoic acid (CID 69271811) is (E)-3-[3-[5-amino-6-(4-methoxyanilino)pyrazin-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[5-amino-6-(4-methoxyanilino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[5-amino-6-(4-methoxyanilino)pyrazin-2-yl]phenyl]prop-2-enoic acid is COc1ccc(Nc2nc(-c3cccc(/C=C/C(=O)O)c3)cnc2N)cc1.
What is the InChIKey of (E)-3-[3-[5-amino-6-(4-methoxyanilino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is DUVGNZBAUHSNJR-BJMVGYQFSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-27-16-8-6-15(7-9-16)23-20-19(21)22-12-17(24-20)14-4-2-3-13(11-14)5-10-18(25)26/h2-12H,1H3,(H2,21,22)(H,23,24)(H,25,26)/b10-5+.
What are the key properties of (E)-3-[3-[5-amino-6-(4-methoxyanilino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[5-amino-6-(4-methoxyanilino)pyrazin-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 362.39 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[5-amino-6-(4-methoxyanilino)pyrazin-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 69271811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).