(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide

C14H8BrCl2N5O — CID 108821994

IUPAC(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C/Nc1ncc(Br)cn1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H8BrCl2N5O/c15-9-6-20-14(21-7-9)19-5-8(4-18)13(23)22-10-1-2-11(16)12(17)3-10/h1-3,5-7H,(H,22,23)(H,19,20,21)/b8-5-
InChIKeyWFUIRSJKZYXXMW-YVMONPNESA-N
MW413.06 g/mol
LogP4.00
Rot. Bonds4

About (Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide

(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide (PubChem CID 108821994) has the molecular formula C14H8BrCl2N5O and a molecular weight of 413.06 g/mol. Its IUPAC name is (Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
PubChem CID108821994
Molecular FormulaC14H8BrCl2N5O
Molecular Weight413.06 g/mol
Exact Mass410.93
IUPAC Name(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C/Nc1ncc(Br)cn1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H8BrCl2N5O/c15-9-6-20-14(21-7-9)19-5-8(4-18)13(23)22-10-1-2-11(16)12(17)3-10/h1-3,5-7H,(H,22,23)(H,19,20,21)/b8-5-
InChIKeyWFUIRSJKZYXXMW-YVMONPNESA-N
XLogP4.00
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.06
LogP ≤ 54.00
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-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
CID 108817147
(Z)-N-(3-acetylphenyl)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyanoprop-2-enamide
CID 108856944
(Z)-3-[(5-bromopyrimidin-2-yl)amino]-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828332
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[4-(dimethylamino)anilino]prop-2-enamide
CID 108821856
(Z)-3-(3-acetylanilino)-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
CID 108821752
(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-cyanophenyl)prop-2-enamide
CID 108826840
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(3,4-dichloroanilino)prop-2-enamide
CID 108858844
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2,4-dimethylanilino)prop-2-enamide
CID 108821755
(Z)-N-(4-amino-3-chlorophenyl)-3-(3-bromoanilino)-2-cyanoprop-2-enamide
CID 108859670
2-amino-N-[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]benzamide
CID 108821872
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108821666
(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)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide (CID 108821994) is (Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide is N#C/C(=C/Nc1ncc(Br)cn1)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide?
The InChIKey is WFUIRSJKZYXXMW-YVMONPNESA-N. The full InChI is InChI=1S/C14H8BrCl2N5O/c15-9-6-20-14(21-7-9)19-5-8(4-18)13(23)22-10-1-2-11(16)12(17)3-10/h1-3,5-7H,(H,22,23)(H,19,20,21)/b8-5-.
What are the key properties of (Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide?
(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide has a molecular weight of 413.06 g/mol, XLogP of 4.00, 4 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]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 108821994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).