(2Z)-4-[4-[6-(aminomethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2,6-dichlorophenoxy]-N-methyl-2-propan-2-ylpenta-2,4-dienamide

C19H21Cl2N5O4 — CID 155720231

IUPAC(2Z)-4-[4-[6-(aminomethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2,6-dichlorophenoxy]-N-methyl-2-propan-2-ylpenta-2,4-dienamide
SMILESC=C(/C=C(\C(=O)NC)C(C)C)Oc1c(Cl)cc(-n2nc(CN)c(=O)[nH]c2=O)cc1Cl
InChIInChI=1S/C19H21Cl2N5O4/c1-9(2)12(17(27)23-4)5-10(3)30-16-13(20)6-11(7-14(16)21)26-19(29)24-18(28)15(8-22)25-26/h5-7,9H,3,8,22H2,1-2,4H3,(H,23,27)(H,24,28,29)/b12-5-
InChIKeyKTMPGGZLQNXTGP-XGICHPGQSA-N
MW454.31 g/mol
LogP1.91
Rot. Bonds7

About (2Z)-4-[4-[6-(aminomethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2,6-dichlorophenoxy]-N-methyl-2-propan-2-ylpenta-2,4-dienamide

(2Z)-4-[4-[6-(aminomethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2,6-dichlorophenoxy]-N-methyl-2-propan-2-ylpenta-2,4-dienamide (PubChem CID 155720231) has the molecular formula C19H21Cl2N5O4 and a molecular weight of 454.31 g/mol. Its IUPAC name is (2Z)-4-[4-[6-(aminomethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2,6-dichlorophenoxy]-N-methyl-2-propan-2-ylpenta-2,4-dienamide.

Molecular Properties

Compound Name(2Z)-4-[4-[6-(aminomethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2,6-dichlorophenoxy]-N-methyl-2-propan-2-ylpenta-2,4-dienamide
PubChem CID155720231
Molecular FormulaC19H21Cl2N5O4
Molecular Weight454.31 g/mol
Exact Mass453.10
IUPAC Name(2Z)-4-[4-[6-(aminomethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2,6-dichlorophenoxy]-N-methyl-2-propan-2-ylpenta-2,4-dienamide
SMILESC=C(/C=C(\C(=O)NC)C(C)C)Oc1c(Cl)cc(-n2nc(CN)c(=O)[nH]c2=O)cc1Cl
InChIInChI=1S/C19H21Cl2N5O4/c1-9(2)12(17(27)23-4)5-10(3)30-16-13(20)6-11(7-14(16)21)26-19(29)24-18(28)15(8-22)25-26/h5-7,9H,3,8,22H2,1-2,4H3,(H,23,27)(H,24,28,29)/b12-5-
InChIKeyKTMPGGZLQNXTGP-XGICHPGQSA-N
XLogP1.91
TPSA132.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.31
LogP ≤ 51.91
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-4-[4-[6-(aminomethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2,6-dichlorophenoxy]-N-methyl-2-propan-2-ylpenta-2,4-dienamide?
The IUPAC name of (2Z)-4-[4-[6-(aminomethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2,6-dichlorophenoxy]-N-methyl-2-propan-2-ylpenta-2,4-dienamide (CID 155720231) is (2Z)-4-[4-[6-(aminomethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2,6-dichlorophenoxy]-N-methyl-2-propan-2-ylpenta-2,4-dienamide.
What is the SMILES notation for (2Z)-4-[4-[6-(aminomethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2,6-dichlorophenoxy]-N-methyl-2-propan-2-ylpenta-2,4-dienamide?
The canonical SMILES for (2Z)-4-[4-[6-(aminomethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2,6-dichlorophenoxy]-N-methyl-2-propan-2-ylpenta-2,4-dienamide is C=C(/C=C(\C(=O)NC)C(C)C)Oc1c(Cl)cc(-n2nc(CN)c(=O)[nH]c2=O)cc1Cl.
What is the InChIKey of (2Z)-4-[4-[6-(aminomethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2,6-dichlorophenoxy]-N-methyl-2-propan-2-ylpenta-2,4-dienamide?
The InChIKey is KTMPGGZLQNXTGP-XGICHPGQSA-N. The full InChI is InChI=1S/C19H21Cl2N5O4/c1-9(2)12(17(27)23-4)5-10(3)30-16-13(20)6-11(7-14(16)21)26-19(29)24-18(28)15(8-22)25-26/h5-7,9H,3,8,22H2,1-2,4H3,(H,23,27)(H,24,28,29)/b12-5-.
What are the key properties of (2Z)-4-[4-[6-(aminomethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2,6-dichlorophenoxy]-N-methyl-2-propan-2-ylpenta-2,4-dienamide?
(2Z)-4-[4-[6-(aminomethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2,6-dichlorophenoxy]-N-methyl-2-propan-2-ylpenta-2,4-dienamide has a molecular weight of 454.31 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-[4-[6-(aminomethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2,6-dichlorophenoxy]-N-methyl-2-propan-2-ylpenta-2,4-dienamide is sourced from PubChem (CID 155720231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).