2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N'-hydroxyethanimidamide

C21H22ClFN6O4 — CID 88558717

IUPAC2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N'-hydroxyethanimidamide
SMILESCC(C)Oc1ccc(Nc2nc(=O)n(C/C(N)=N/O)c(=O)n2Cc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C21H22ClFN6O4/c1-12(2)33-17-8-7-15(9-16(17)23)25-19-26-20(30)29(11-18(24)27-32)21(31)28(19)10-13-3-5-14(22)6-4-13/h3-9,12,32H,10-11H2,1-2H3,(H2,24,27)(H,25,26,30)
InChIKeyKTJDRLLYUPKISB-UHFFFAOYSA-N
MW476.90 g/mol
LogP2.52
Rot. Bonds8

About 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N'-hydroxyethanimidamide

2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N'-hydroxyethanimidamide (PubChem CID 88558717) has the molecular formula C21H22ClFN6O4 and a molecular weight of 476.90 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N'-hydroxyethanimidamide
PubChem CID88558717
Molecular FormulaC21H22ClFN6O4
Molecular Weight476.90 g/mol
Exact Mass476.14
IUPAC Name2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N'-hydroxyethanimidamide
SMILESCC(C)Oc1ccc(Nc2nc(=O)n(C/C(N)=N/O)c(=O)n2Cc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C21H22ClFN6O4/c1-12(2)33-17-8-7-15(9-16(17)23)25-19-26-20(30)29(11-18(24)27-32)21(31)28(19)10-13-3-5-14(22)6-4-13/h3-9,12,32H,10-11H2,1-2H3,(H2,24,27)(H,25,26,30)
InChIKeyKTJDRLLYUPKISB-UHFFFAOYSA-N
XLogP2.52
TPSA136.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.90
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N'-hydroxyethanimidamide (CID 88558717) is 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N'-hydroxyethanimidamide is CC(C)Oc1ccc(Nc2nc(=O)n(C/C(N)=N/O)c(=O)n2Cc2ccc(Cl)cc2)cc1F.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N'-hydroxyethanimidamide?
The InChIKey is KTJDRLLYUPKISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN6O4/c1-12(2)33-17-8-7-15(9-16(17)23)25-19-26-20(30)29(11-18(24)27-32)21(31)28(19)10-13-3-5-14(22)6-4-13/h3-9,12,32H,10-11H2,1-2H3,(H2,24,27)(H,25,26,30).
What are the key properties of 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N'-hydroxyethanimidamide?
2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N'-hydroxyethanimidamide has a molecular weight of 476.90 g/mol, XLogP of 2.52, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N'-hydroxyethanimidamide is sourced from PubChem (CID 88558717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).