[4-(6-amino-3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate

C19H18Cl2F2N6O4 — CID 155276740

IUPAC[4-(6-amino-3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate
SMILES[H]/N=C(\C=C(/C(N)=O)[C@@H](C)C1CC(F)(F)C1)Oc1c(Cl)cc(-n2nc(N)c(=O)[nH]c2=O)cc1Cl
InChIInChI=1S/C19H18Cl2F2N6O4/c1-7(8-5-19(22,23)6-8)10(16(26)30)4-13(24)33-14-11(20)2-9(3-12(14)21)29-18(32)27-17(31)15(25)28-29/h2-4,7-8,24H,5-6H2,1H3,(H2,25,28)(H2,26,30)(H,27,31,32)/b10-4-,24-13+/t7-/m0/s1
InChIKeyVPBJUXCCBXDXGG-UHNKRISDSA-N
MW503.29 g/mol
LogP2.26
Rot. Bonds6

About [4-(6-amino-3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate

[4-(6-amino-3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate (PubChem CID 155276740) has the molecular formula C19H18Cl2F2N6O4 and a molecular weight of 503.29 g/mol. Its IUPAC name is [4-(6-amino-3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate.

Molecular Properties

Compound Name[4-(6-amino-3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate
PubChem CID155276740
Molecular FormulaC19H18Cl2F2N6O4
Molecular Weight503.29 g/mol
Exact Mass502.07
IUPAC Name[4-(6-amino-3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate
SMILES[H]/N=C(\C=C(/C(N)=O)[C@@H](C)C1CC(F)(F)C1)Oc1c(Cl)cc(-n2nc(N)c(=O)[nH]c2=O)cc1Cl
InChIInChI=1S/C19H18Cl2F2N6O4/c1-7(8-5-19(22,23)6-8)10(16(26)30)4-13(24)33-14-11(20)2-9(3-12(14)21)29-18(32)27-17(31)15(25)28-29/h2-4,7-8,24H,5-6H2,1H3,(H2,25,28)(H2,26,30)(H,27,31,32)/b10-4-,24-13+/t7-/m0/s1
InChIKeyVPBJUXCCBXDXGG-UHNKRISDSA-N
XLogP2.26
TPSA169.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.29
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(6-amino-3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate?
The IUPAC name of [4-(6-amino-3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate (CID 155276740) is [4-(6-amino-3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate.
What is the SMILES notation for [4-(6-amino-3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate?
The canonical SMILES for [4-(6-amino-3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate is [H]/N=C(\C=C(/C(N)=O)[C@@H](C)C1CC(F)(F)C1)Oc1c(Cl)cc(-n2nc(N)c(=O)[nH]c2=O)cc1Cl.
What is the InChIKey of [4-(6-amino-3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate?
The InChIKey is VPBJUXCCBXDXGG-UHNKRISDSA-N. The full InChI is InChI=1S/C19H18Cl2F2N6O4/c1-7(8-5-19(22,23)6-8)10(16(26)30)4-13(24)33-14-11(20)2-9(3-12(14)21)29-18(32)27-17(31)15(25)28-29/h2-4,7-8,24H,5-6H2,1H3,(H2,25,28)(H2,26,30)(H,27,31,32)/b10-4-,24-13+/t7-/m0/s1.
What are the key properties of [4-(6-amino-3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate?
[4-(6-amino-3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate has a molecular weight of 503.29 g/mol, XLogP of 2.26, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-amino-3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate is sourced from PubChem (CID 155276740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).