(4E,5E)-5-ethylidene-2-[4-(3-ethynyl-N-methylanilino)phenoxy]-4-[(methylideneamino)methylidene]-1H-pyrimidin-6-one

C23H20N4O2 — CID 137283222

IUPAC(4E,5E)-5-ethylidene-2-[4-(3-ethynyl-N-methylanilino)phenoxy]-4-[(methylideneamino)methylidene]-1H-pyrimidin-6-one
SMILESC#Cc1cccc(N(C)c2ccc(Oc3nc(=C/N=C)/c(=C\C)c(=O)[nH]3)cc2)c1
InChIInChI=1S/C23H20N4O2/c1-5-16-8-7-9-18(14-16)27(4)17-10-12-19(13-11-17)29-23-25-21(15-24-3)20(6-2)22(28)26-23/h1,6-15H,3H2,2,4H3,(H,25,26,28)/b20-6+,21-15+
InChIKeyRTFCLCVJEFKJMH-KQDLWQJESA-N
MW384.44 g/mol
LogP2.55
Rot. Bonds5

About (4E,5E)-5-ethylidene-2-[4-(3-ethynyl-N-methylanilino)phenoxy]-4-[(methylideneamino)methylidene]-1H-pyrimidin-6-one

(4E,5E)-5-ethylidene-2-[4-(3-ethynyl-N-methylanilino)phenoxy]-4-[(methylideneamino)methylidene]-1H-pyrimidin-6-one (PubChem CID 137283222) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is (4E,5E)-5-ethylidene-2-[4-(3-ethynyl-N-methylanilino)phenoxy]-4-[(methylideneamino)methylidene]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name(4E,5E)-5-ethylidene-2-[4-(3-ethynyl-N-methylanilino)phenoxy]-4-[(methylideneamino)methylidene]-1H-pyrimidin-6-one
PubChem CID137283222
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC Name(4E,5E)-5-ethylidene-2-[4-(3-ethynyl-N-methylanilino)phenoxy]-4-[(methylideneamino)methylidene]-1H-pyrimidin-6-one
SMILESC#Cc1cccc(N(C)c2ccc(Oc3nc(=C/N=C)/c(=C\C)c(=O)[nH]3)cc2)c1
InChIInChI=1S/C23H20N4O2/c1-5-16-8-7-9-18(14-16)27(4)17-10-12-19(13-11-17)29-23-25-21(15-24-3)20(6-2)22(28)26-23/h1,6-15H,3H2,2,4H3,(H,25,26,28)/b20-6+,21-15+
InChIKeyRTFCLCVJEFKJMH-KQDLWQJESA-N
XLogP2.55
TPSA70.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E,5E)-5-ethylidene-2-[4-(3-ethynyl-N-methylanilino)phenoxy]-4-[(methylideneamino)methylidene]-1H-pyrimidin-6-one?
The IUPAC name of (4E,5E)-5-ethylidene-2-[4-(3-ethynyl-N-methylanilino)phenoxy]-4-[(methylideneamino)methylidene]-1H-pyrimidin-6-one (CID 137283222) is (4E,5E)-5-ethylidene-2-[4-(3-ethynyl-N-methylanilino)phenoxy]-4-[(methylideneamino)methylidene]-1H-pyrimidin-6-one.
What is the SMILES notation for (4E,5E)-5-ethylidene-2-[4-(3-ethynyl-N-methylanilino)phenoxy]-4-[(methylideneamino)methylidene]-1H-pyrimidin-6-one?
The canonical SMILES for (4E,5E)-5-ethylidene-2-[4-(3-ethynyl-N-methylanilino)phenoxy]-4-[(methylideneamino)methylidene]-1H-pyrimidin-6-one is C#Cc1cccc(N(C)c2ccc(Oc3nc(=C/N=C)/c(=C\C)c(=O)[nH]3)cc2)c1.
What is the InChIKey of (4E,5E)-5-ethylidene-2-[4-(3-ethynyl-N-methylanilino)phenoxy]-4-[(methylideneamino)methylidene]-1H-pyrimidin-6-one?
The InChIKey is RTFCLCVJEFKJMH-KQDLWQJESA-N. The full InChI is InChI=1S/C23H20N4O2/c1-5-16-8-7-9-18(14-16)27(4)17-10-12-19(13-11-17)29-23-25-21(15-24-3)20(6-2)22(28)26-23/h1,6-15H,3H2,2,4H3,(H,25,26,28)/b20-6+,21-15+.
What are the key properties of (4E,5E)-5-ethylidene-2-[4-(3-ethynyl-N-methylanilino)phenoxy]-4-[(methylideneamino)methylidene]-1H-pyrimidin-6-one?
(4E,5E)-5-ethylidene-2-[4-(3-ethynyl-N-methylanilino)phenoxy]-4-[(methylideneamino)methylidene]-1H-pyrimidin-6-one has a molecular weight of 384.44 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5E)-5-ethylidene-2-[4-(3-ethynyl-N-methylanilino)phenoxy]-4-[(methylideneamino)methylidene]-1H-pyrimidin-6-one is sourced from PubChem (CID 137283222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).