(2Z)-4-[2,6-dichloro-4-[6-[(dimethylamino)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-N-methyl-2-propan-2-ylpenta-2,4-dienamide;propane

C24H33Cl2N5O4 — CID 155720447

IUPAC(2Z)-4-[2,6-dichloro-4-[6-[(dimethylamino)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-N-methyl-2-propan-2-ylpenta-2,4-dienamide;propane
SMILESC=C(/C=C(\C(=O)NC)C(C)C)Oc1c(Cl)cc(-n2nc(CN(C)C)c(=O)[nH]c2=O)cc1Cl.CCC
InChIInChI=1S/C21H25Cl2N5O4.C3H8/c1-11(2)14(19(29)24-4)7-12(3)32-18-15(22)8-13(9-16(18)23)28-21(31)25-20(30)17(26-28)10-27(5)6;1-3-2/h7-9,11H,3,10H2,1-2,4-6H3,(H,24,29)(H,25,30,31);3H2,1-2H3/b14-7-;
InChIKeyVOSUKNBBOCDZRU-KIUKIJHYSA-N
MW526.47 g/mol
LogP3.93
Rot. Bonds8

About (2Z)-4-[2,6-dichloro-4-[6-[(dimethylamino)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-N-methyl-2-propan-2-ylpenta-2,4-dienamide;propane

(2Z)-4-[2,6-dichloro-4-[6-[(dimethylamino)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-N-methyl-2-propan-2-ylpenta-2,4-dienamide;propane (PubChem CID 155720447) has the molecular formula C24H33Cl2N5O4 and a molecular weight of 526.47 g/mol. Its IUPAC name is (2Z)-4-[2,6-dichloro-4-[6-[(dimethylamino)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-N-methyl-2-propan-2-ylpenta-2,4-dienamide;propane.

Molecular Properties

Compound Name(2Z)-4-[2,6-dichloro-4-[6-[(dimethylamino)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-N-methyl-2-propan-2-ylpenta-2,4-dienamide;propane
PubChem CID155720447
Molecular FormulaC24H33Cl2N5O4
Molecular Weight526.47 g/mol
Exact Mass525.19
IUPAC Name(2Z)-4-[2,6-dichloro-4-[6-[(dimethylamino)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-N-methyl-2-propan-2-ylpenta-2,4-dienamide;propane
SMILESC=C(/C=C(\C(=O)NC)C(C)C)Oc1c(Cl)cc(-n2nc(CN(C)C)c(=O)[nH]c2=O)cc1Cl.CCC
InChIInChI=1S/C21H25Cl2N5O4.C3H8/c1-11(2)14(19(29)24-4)7-12(3)32-18-15(22)8-13(9-16(18)23)28-21(31)25-20(30)17(26-28)10-27(5)6;1-3-2/h7-9,11H,3,10H2,1-2,4-6H3,(H,24,29)(H,25,30,31);3H2,1-2H3/b14-7-;
InChIKeyVOSUKNBBOCDZRU-KIUKIJHYSA-N
XLogP3.93
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.47
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z)-4-[2,6-dichloro-4-[6-[(dimethylamino)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-N-methyl-2-propan-2-ylpenta-2,4-dienamide;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-[2,6-dichloro-4-[6-[(dimethylamino)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-N-methyl-2-propan-2-ylpenta-2,4-dienamide;propane?
The IUPAC name of (2Z)-4-[2,6-dichloro-4-[6-[(dimethylamino)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-N-methyl-2-propan-2-ylpenta-2,4-dienamide;propane (CID 155720447) is (2Z)-4-[2,6-dichloro-4-[6-[(dimethylamino)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-N-methyl-2-propan-2-ylpenta-2,4-dienamide;propane.
What is the SMILES notation for (2Z)-4-[2,6-dichloro-4-[6-[(dimethylamino)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-N-methyl-2-propan-2-ylpenta-2,4-dienamide;propane?
The canonical SMILES for (2Z)-4-[2,6-dichloro-4-[6-[(dimethylamino)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-N-methyl-2-propan-2-ylpenta-2,4-dienamide;propane is C=C(/C=C(\C(=O)NC)C(C)C)Oc1c(Cl)cc(-n2nc(CN(C)C)c(=O)[nH]c2=O)cc1Cl.CCC.
What is the InChIKey of (2Z)-4-[2,6-dichloro-4-[6-[(dimethylamino)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-N-methyl-2-propan-2-ylpenta-2,4-dienamide;propane?
The InChIKey is VOSUKNBBOCDZRU-KIUKIJHYSA-N. The full InChI is InChI=1S/C21H25Cl2N5O4.C3H8/c1-11(2)14(19(29)24-4)7-12(3)32-18-15(22)8-13(9-16(18)23)28-21(31)25-20(30)17(26-28)10-27(5)6;1-3-2/h7-9,11H,3,10H2,1-2,4-6H3,(H,24,29)(H,25,30,31);3H2,1-2H3/b14-7-;.
What are the key properties of (2Z)-4-[2,6-dichloro-4-[6-[(dimethylamino)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-N-methyl-2-propan-2-ylpenta-2,4-dienamide;propane?
(2Z)-4-[2,6-dichloro-4-[6-[(dimethylamino)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-N-methyl-2-propan-2-ylpenta-2,4-dienamide;propane has a molecular weight of 526.47 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-[2,6-dichloro-4-[6-[(dimethylamino)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-N-methyl-2-propan-2-ylpenta-2,4-dienamide;propane is sourced from PubChem (CID 155720447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).