(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide

C12H13BrN4O2 — CID 108833533

IUPAC(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
SMILESCOCCNC(=O)/C(C#N)=C\Nc1cc(Br)ccn1
InChIInChI=1S/C12H13BrN4O2/c1-19-5-4-16-12(18)9(7-14)8-17-11-6-10(13)2-3-15-11/h2-3,6,8H,4-5H2,1H3,(H,15,17)(H,16,18)/b9-8-
InChIKeyRINDXFKUMJTAJE-HJWRWDBZSA-N
MW325.17 g/mol
LogP1.43
Rot. Bonds6

About (Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide

(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide (PubChem CID 108833533) has the molecular formula C12H13BrN4O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is (Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
PubChem CID108833533
Molecular FormulaC12H13BrN4O2
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC Name(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
SMILESCOCCNC(=O)/C(C#N)=C\Nc1cc(Br)ccn1
InChIInChI=1S/C12H13BrN4O2/c1-19-5-4-16-12(18)9(7-14)8-17-11-6-10(13)2-3-15-11/h2-3,6,8H,4-5H2,1H3,(H,15,17)(H,16,18)/b9-8-
InChIKeyRINDXFKUMJTAJE-HJWRWDBZSA-N
XLogP1.43
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[(4-bromo-2-pyridinyl)amino]-N-(3-chloropropyl)-2-cyanoprop-2-enamide
CID 108854337
(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836498
(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836870
(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836868
(Z)-2-cyano-N-(3-methoxypropyl)-3-(pyridin-2-ylamino)prop-2-enamide
CID 108836709
(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833526
(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833479
ethyl 4-[[(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108824236
(Z)-2-cyano-N-(2-methoxyethyl)-3-(pyridin-3-ylamino)prop-2-enamide
CID 108833372
(Z)-2-cyano-N-(2-methoxyethyl)-3-(4-methylanilino)prop-2-enamide
CID 108833181
(Z)-N-(3-acetylphenyl)-3-[(4-bromo-2-pyridinyl)amino]-2-cyanoprop-2-enamide
CID 108856948
(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836818

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide?
The IUPAC name of (Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide (CID 108833533) is (Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide is COCCNC(=O)/C(C#N)=C\Nc1cc(Br)ccn1.
What is the InChIKey of (Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide?
The InChIKey is RINDXFKUMJTAJE-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H13BrN4O2/c1-19-5-4-16-12(18)9(7-14)8-17-11-6-10(13)2-3-15-11/h2-3,6,8H,4-5H2,1H3,(H,15,17)(H,16,18)/b9-8-.
What are the key properties of (Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide?
(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide has a molecular weight of 325.17 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide is sourced from PubChem (CID 108833533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).