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

C20H21N5O2 — CID 52683225

IUPAC(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide
SMILESCc1ccc(C)c(NC(=O)/C(C#N)=C\c2cnc(N3CCOCC3)nc2)c1
InChIInChI=1S/C20H21N5O2/c1-14-3-4-15(2)18(9-14)24-19(26)17(11-21)10-16-12-22-20(23-13-16)25-5-7-27-8-6-25/h3-4,9-10,12-13H,5-8H2,1-2H3,(H,24,26)/b17-10-
InChIKeyCYXSMOUEPNZWRW-YVLHZVERSA-N
MW363.42 g/mol
LogP2.48
Rot. Bonds4

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

(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide (PubChem CID 52683225) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide
PubChem CID52683225
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide
SMILESCc1ccc(C)c(NC(=O)/C(C#N)=C\c2cnc(N3CCOCC3)nc2)c1
InChIInChI=1S/C20H21N5O2/c1-14-3-4-15(2)18(9-14)24-19(26)17(11-21)10-16-12-22-20(23-13-16)25-5-7-27-8-6-25/h3-4,9-10,12-13H,5-8H2,1-2H3,(H,24,26)/b17-10-
InChIKeyCYXSMOUEPNZWRW-YVLHZVERSA-N
XLogP2.48
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.48
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

(E)-2-cyano-N-(2-methylphenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide
CID 52683205
(E)-2-cyano-N-(4-methylphenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide
CID 52683211
2-cyano-N-(2,5-dichlorophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide
CID 75900456
(E)-2-cyano-3-(2-morpholin-4-ylpyrimidin-5-yl)-N-(2-phenylethyl)prop-2-enamide
CID 52683223
N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)prop-2-enamide
CID 75692904
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 1269976
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 92896782
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 124656174
(E)-3-(3-bromophenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 6087648
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 17373303
2,5-dimethyl-N-(2-morpholin-4-ylpyrimidin-5-yl)benzamide
CID 53164782
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108857980

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide (CID 52683225) is (Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide is Cc1ccc(C)c(NC(=O)/C(C#N)=C\c2cnc(N3CCOCC3)nc2)c1.
What is the InChIKey of (Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide?
The InChIKey is CYXSMOUEPNZWRW-YVLHZVERSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-14-3-4-15(2)18(9-14)24-19(26)17(11-21)10-16-12-22-20(23-13-16)25-5-7-27-8-6-25/h3-4,9-10,12-13H,5-8H2,1-2H3,(H,24,26)/b17-10-.
What are the key properties of (Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide?
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide has a molecular weight of 363.42 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 52683225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).