(Z)-3-[(5-bromopyrimidin-2-yl)amino]-N-(4-butylphenyl)-2-cyanoprop-2-enamide

C18H18BrN5O — CID 108828332

IUPAC(Z)-3-[(5-bromopyrimidin-2-yl)amino]-N-(4-butylphenyl)-2-cyanoprop-2-enamide
SMILESCCCCc1ccc(NC(=O)/C(C#N)=C\Nc2ncc(Br)cn2)cc1
InChIInChI=1S/C18H18BrN5O/c1-2-3-4-13-5-7-16(8-6-13)24-17(25)14(9-20)10-21-18-22-11-15(19)12-23-18/h5-8,10-12H,2-4H2,1H3,(H,24,25)(H,21,22,23)/b14-10-
InChIKeyJWYCFTKUPPTWPH-UVTDQMKNSA-N
MW400.28 g/mol
LogP4.04
Rot. Bonds7

About (Z)-3-[(5-bromopyrimidin-2-yl)amino]-N-(4-butylphenyl)-2-cyanoprop-2-enamide

(Z)-3-[(5-bromopyrimidin-2-yl)amino]-N-(4-butylphenyl)-2-cyanoprop-2-enamide (PubChem CID 108828332) has the molecular formula C18H18BrN5O and a molecular weight of 400.28 g/mol. Its IUPAC name is (Z)-3-[(5-bromopyrimidin-2-yl)amino]-N-(4-butylphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(5-bromopyrimidin-2-yl)amino]-N-(4-butylphenyl)-2-cyanoprop-2-enamide
PubChem CID108828332
Molecular FormulaC18H18BrN5O
Molecular Weight400.28 g/mol
Exact Mass399.07
IUPAC Name(Z)-3-[(5-bromopyrimidin-2-yl)amino]-N-(4-butylphenyl)-2-cyanoprop-2-enamide
SMILESCCCCc1ccc(NC(=O)/C(C#N)=C\Nc2ncc(Br)cn2)cc1
InChIInChI=1S/C18H18BrN5O/c1-2-3-4-13-5-7-16(8-6-13)24-17(25)14(9-20)10-21-18-22-11-15(19)12-23-18/h5-8,10-12H,2-4H2,1H3,(H,24,25)(H,21,22,23)/b14-10-
InChIKeyJWYCFTKUPPTWPH-UVTDQMKNSA-N
XLogP4.04
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-anilino-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828138
(Z)-3-(4-anilinoanilino)-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828170
(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
CID 108821994
[4-[[(Z)-3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
CID 108828193
(Z)-N-(4-butylphenyl)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide
CID 108828157
(Z)-3-(4-butylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858490
(Z)-N-(3-acetylphenyl)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyanoprop-2-enamide
CID 108856944
(Z)-N-(4-butylphenyl)-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108828196
(Z)-N-(4-butylphenyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide
CID 108828074
(Z)-N-(4-butylphenyl)-2-cyano-3-(2,4-dimethylanilino)prop-2-enamide
CID 108828093
(Z)-3-[butyl(methyl)amino]-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828201
(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
CID 108817147

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(5-bromopyrimidin-2-yl)amino]-N-(4-butylphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[(5-bromopyrimidin-2-yl)amino]-N-(4-butylphenyl)-2-cyanoprop-2-enamide (CID 108828332) is (Z)-3-[(5-bromopyrimidin-2-yl)amino]-N-(4-butylphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[(5-bromopyrimidin-2-yl)amino]-N-(4-butylphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[(5-bromopyrimidin-2-yl)amino]-N-(4-butylphenyl)-2-cyanoprop-2-enamide is CCCCc1ccc(NC(=O)/C(C#N)=C\Nc2ncc(Br)cn2)cc1.
What is the InChIKey of (Z)-3-[(5-bromopyrimidin-2-yl)amino]-N-(4-butylphenyl)-2-cyanoprop-2-enamide?
The InChIKey is JWYCFTKUPPTWPH-UVTDQMKNSA-N. The full InChI is InChI=1S/C18H18BrN5O/c1-2-3-4-13-5-7-16(8-6-13)24-17(25)14(9-20)10-21-18-22-11-15(19)12-23-18/h5-8,10-12H,2-4H2,1H3,(H,24,25)(H,21,22,23)/b14-10-.
What are the key properties of (Z)-3-[(5-bromopyrimidin-2-yl)amino]-N-(4-butylphenyl)-2-cyanoprop-2-enamide?
(Z)-3-[(5-bromopyrimidin-2-yl)amino]-N-(4-butylphenyl)-2-cyanoprop-2-enamide has a molecular weight of 400.28 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(5-bromopyrimidin-2-yl)amino]-N-(4-butylphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108828332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).