(Z)-N-(3-acetylphenyl)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyanoprop-2-enamide

C16H12BrN5O2 — CID 108856944

IUPAC(Z)-N-(3-acetylphenyl)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyanoprop-2-enamide
SMILESCC(=O)c1cccc(NC(=O)/C(C#N)=C\Nc2ncc(Br)cn2)c1
InChIInChI=1S/C16H12BrN5O2/c1-10(23)11-3-2-4-14(5-11)22-15(24)12(6-18)7-19-16-20-8-13(17)9-21-16/h2-5,7-9H,1H3,(H,22,24)(H,19,20,21)/b12-7-
InChIKeyFBXNYIBGKJNFKQ-GHXNOFRVSA-N
MW386.21 g/mol
LogP2.90
Rot. Bonds5

About (Z)-N-(3-acetylphenyl)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyanoprop-2-enamide

(Z)-N-(3-acetylphenyl)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyanoprop-2-enamide (PubChem CID 108856944) has the molecular formula C16H12BrN5O2 and a molecular weight of 386.21 g/mol. Its IUPAC name is (Z)-N-(3-acetylphenyl)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-acetylphenyl)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyanoprop-2-enamide
PubChem CID108856944
Molecular FormulaC16H12BrN5O2
Molecular Weight386.21 g/mol
Exact Mass385.02
IUPAC Name(Z)-N-(3-acetylphenyl)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyanoprop-2-enamide
SMILESCC(=O)c1cccc(NC(=O)/C(C#N)=C\Nc2ncc(Br)cn2)c1
InChIInChI=1S/C16H12BrN5O2/c1-10(23)11-3-2-4-14(5-11)22-15(24)12(6-18)7-19-16-20-8-13(17)9-21-16/h2-5,7-9H,1H3,(H,22,24)(H,19,20,21)/b12-7-
InChIKeyFBXNYIBGKJNFKQ-GHXNOFRVSA-N
XLogP2.90
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.21
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
CID 108817147
(Z)-N-(3-acetylphenyl)-3-[(4-bromo-2-pyridinyl)amino]-2-cyanoprop-2-enamide
CID 108856948
(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
CID 108821994
(Z)-3-(4-acetamidoanilino)-N-(3-acetylphenyl)-2-cyanoprop-2-enamide
CID 108856600
(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-cyanophenyl)prop-2-enamide
CID 108826840
(Z)-3-(3-acetylanilino)-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
CID 108821752
(Z)-3-(3-acetylanilino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827344
(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-cyanoanilino)prop-2-enamide
CID 108856731
4-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108856838
(Z)-N-(3-acetylphenyl)-3-(4-tert-butylanilino)-2-cyanoprop-2-enamide
CID 108856828
(Z)-3-[(5-bromopyrimidin-2-yl)amino]-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828332
(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108821248

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-acetylphenyl)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-(3-acetylphenyl)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyanoprop-2-enamide (CID 108856944) is (Z)-N-(3-acetylphenyl)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-(3-acetylphenyl)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-(3-acetylphenyl)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyanoprop-2-enamide is CC(=O)c1cccc(NC(=O)/C(C#N)=C\Nc2ncc(Br)cn2)c1.
What is the InChIKey of (Z)-N-(3-acetylphenyl)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyanoprop-2-enamide?
The InChIKey is FBXNYIBGKJNFKQ-GHXNOFRVSA-N. The full InChI is InChI=1S/C16H12BrN5O2/c1-10(23)11-3-2-4-14(5-11)22-15(24)12(6-18)7-19-16-20-8-13(17)9-21-16/h2-5,7-9H,1H3,(H,22,24)(H,19,20,21)/b12-7-.
What are the key properties of (Z)-N-(3-acetylphenyl)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyanoprop-2-enamide?
(Z)-N-(3-acetylphenyl)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyanoprop-2-enamide has a molecular weight of 386.21 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-acetylphenyl)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyanoprop-2-enamide is sourced from PubChem (CID 108856944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).