(E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]prop-2-enamide

C23H18N6O2 — CID 155667613

IUPAC(E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]prop-2-enamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1/C=C/C(N)=O
InChIInChI=1S/C23H18N6O2/c1-14-9-17(12-25)10-15(2)21(14)31-22-18(5-8-20(26)30)13-27-23(29-22)28-19-6-3-16(11-24)4-7-19/h3-10,13H,1-2H3,(H2,26,30)(H,27,28,29)/b8-5+
InChIKeyKYRSPBZQNKQOBJ-VMPITWQZSA-N
MW410.44 g/mol
LogP3.87
Rot. Bonds6

About (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]prop-2-enamide

(E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]prop-2-enamide (PubChem CID 155667613) has the molecular formula C23H18N6O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]prop-2-enamide
PubChem CID155667613
Molecular FormulaC23H18N6O2
Molecular Weight410.44 g/mol
Exact Mass410.15
IUPAC Name(E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]prop-2-enamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1/C=C/C(N)=O
InChIInChI=1S/C23H18N6O2/c1-14-9-17(12-25)10-15(2)21(14)31-22-18(5-8-20(26)30)13-27-23(29-22)28-19-6-3-16(11-24)4-7-19/h3-10,13H,1-2H3,(H2,26,30)(H,27,28,29)/b8-5+
InChIKeyKYRSPBZQNKQOBJ-VMPITWQZSA-N
XLogP3.87
TPSA137.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]prop-2-enamide (CID 155667613) is (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]prop-2-enamide is Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1/C=C/C(N)=O.
What is the InChIKey of (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]prop-2-enamide?
The InChIKey is KYRSPBZQNKQOBJ-VMPITWQZSA-N. The full InChI is InChI=1S/C23H18N6O2/c1-14-9-17(12-25)10-15(2)21(14)31-22-18(5-8-20(26)30)13-27-23(29-22)28-19-6-3-16(11-24)4-7-19/h3-10,13H,1-2H3,(H2,26,30)(H,27,28,29)/b8-5+.
What are the key properties of (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]prop-2-enamide?
(E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]prop-2-enamide has a molecular weight of 410.44 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]prop-2-enamide is sourced from PubChem (CID 155667613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).