N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide

C17H17Cl2N5O4 — CID 38973830

IUPACN-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ncc(Cl)c(C)c2Cl)c1=O
InChIInChI=1S/C17H17Cl2N5O4/c1-4-6-22-15(26)23(7-5-2)17(28)24(16(22)27)9-12(25)21-14-13(19)10(3)11(18)8-20-14/h4-5,8H,1-2,6-7,9H2,3H3,(H,20,21,25)
InChIKeyJUDHXJVCKQKGQJ-UHFFFAOYSA-N
MW426.26 g/mol
LogP1.19
Rot. Bonds7

About N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide

N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide (PubChem CID 38973830) has the molecular formula C17H17Cl2N5O4 and a molecular weight of 426.26 g/mol. Its IUPAC name is N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide.

Molecular Properties

Compound NameN-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
PubChem CID38973830
Molecular FormulaC17H17Cl2N5O4
Molecular Weight426.26 g/mol
Exact Mass425.07
IUPAC NameN-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ncc(Cl)c(C)c2Cl)c1=O
InChIInChI=1S/C17H17Cl2N5O4/c1-4-6-22-15(26)23(7-5-2)17(28)24(16(22)27)9-12(25)21-14-13(19)10(3)11(18)8-20-14/h4-5,8H,1-2,6-7,9H2,3H3,(H,20,21,25)
InChIKeyJUDHXJVCKQKGQJ-UHFFFAOYSA-N
XLogP1.19
TPSA107.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.26
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
The IUPAC name of N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide (CID 38973830) is N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide.
What is the SMILES notation for N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
The canonical SMILES for N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide is C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ncc(Cl)c(C)c2Cl)c1=O.
What is the InChIKey of N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
The InChIKey is JUDHXJVCKQKGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N5O4/c1-4-6-22-15(26)23(7-5-2)17(28)24(16(22)27)9-12(25)21-14-13(19)10(3)11(18)8-20-14/h4-5,8H,1-2,6-7,9H2,3H3,(H,20,21,25).
What are the key properties of N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide has a molecular weight of 426.26 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide is sourced from PubChem (CID 38973830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).