2-cyano-N-(2,5-dichlorophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide

C18H15Cl2N5O2 — CID 75900456

IUPAC2-cyano-N-(2,5-dichlorophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide
SMILESN#CC(=Cc1cnc(N2CCOCC2)nc1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H15Cl2N5O2/c19-14-1-2-15(20)16(8-14)24-17(26)13(9-21)7-12-10-22-18(23-11-12)25-3-5-27-6-4-25/h1-2,7-8,10-11H,3-6H2,(H,24,26)
InChIKeyZZFCOEZIULGBDU-UHFFFAOYSA-N
MW404.26 g/mol
LogP3.17
Rot. Bonds4

About 2-cyano-N-(2,5-dichlorophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide

2-cyano-N-(2,5-dichlorophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide (PubChem CID 75900456) has the molecular formula C18H15Cl2N5O2 and a molecular weight of 404.26 g/mol. Its IUPAC name is 2-cyano-N-(2,5-dichlorophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(2,5-dichlorophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide
PubChem CID75900456
Molecular FormulaC18H15Cl2N5O2
Molecular Weight404.26 g/mol
Exact Mass403.06
IUPAC Name2-cyano-N-(2,5-dichlorophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide
SMILESN#CC(=Cc1cnc(N2CCOCC2)nc1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H15Cl2N5O2/c19-14-1-2-15(20)16(8-14)24-17(26)13(9-21)7-12-10-22-18(23-11-12)25-3-5-27-6-4-25/h1-2,7-8,10-11H,3-6H2,(H,24,26)
InChIKeyZZFCOEZIULGBDU-UHFFFAOYSA-N
XLogP3.17
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 53.17
H-Bond Donors ≤ 51
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)-2-cyano-N-(2,5-dimethylphenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide
CID 52683225
(E)-2-cyano-N-(2-methylphenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide
CID 52683205
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-morpholin-4-ylprop-2-enamide
CID 108825445
(E)-2-cyano-N-(4-methylphenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide
CID 52683211
(E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-(4-fluorophenyl)prop-2-enamide
CID 18274526
N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)prop-2-enamide
CID 75692904
(E)-N-(5-chloro-2-morpholin-4-ylphenyl)-3-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 18207006
(E)-2-cyano-3-(2-morpholin-4-ylpyrimidin-5-yl)-N-(2-phenylethyl)prop-2-enamide
CID 52683223
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 6213837
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
CID 126236564
(E)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyanoprop-2-enamide
CID 18275991
(E)-N-(4-chlorophenyl)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 2387031

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2,5-dichlorophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(2,5-dichlorophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide (CID 75900456) is 2-cyano-N-(2,5-dichlorophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(2,5-dichlorophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(2,5-dichlorophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide is N#CC(=Cc1cnc(N2CCOCC2)nc1)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-cyano-N-(2,5-dichlorophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide?
The InChIKey is ZZFCOEZIULGBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N5O2/c19-14-1-2-15(20)16(8-14)24-17(26)13(9-21)7-12-10-22-18(23-11-12)25-3-5-27-6-4-25/h1-2,7-8,10-11H,3-6H2,(H,24,26).
What are the key properties of 2-cyano-N-(2,5-dichlorophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide?
2-cyano-N-(2,5-dichlorophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide has a molecular weight of 404.26 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2,5-dichlorophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 75900456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).