2-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetic acid

C21H20Cl2N4O5 — CID 58578367

IUPAC2-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetic acid
SMILESCC(C)Oc1ccc(Nc2nc(=O)n(CC(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C21H20Cl2N4O5/c1-12(2)32-17-8-7-15(9-16(17)23)24-19-25-20(30)27(11-18(28)29)21(31)26(19)10-13-3-5-14(22)6-4-13/h3-9,12H,10-11H2,1-2H3,(H,28,29)(H,24,25,30)
InChIKeyVEMXKDNCOMOECJ-UHFFFAOYSA-N
MW479.32 g/mol
LogP3.38
Rot. Bonds8

About 2-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetic acid

2-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetic acid (PubChem CID 58578367) has the molecular formula C21H20Cl2N4O5 and a molecular weight of 479.32 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetic acid
PubChem CID58578367
Molecular FormulaC21H20Cl2N4O5
Molecular Weight479.32 g/mol
Exact Mass478.08
IUPAC Name2-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetic acid
SMILESCC(C)Oc1ccc(Nc2nc(=O)n(CC(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C21H20Cl2N4O5/c1-12(2)32-17-8-7-15(9-16(17)23)24-19-25-20(30)27(11-18(28)29)21(31)26(19)10-13-3-5-14(22)6-4-13/h3-9,12H,10-11H2,1-2H3,(H,28,29)(H,24,25,30)
InChIKeyVEMXKDNCOMOECJ-UHFFFAOYSA-N
XLogP3.38
TPSA115.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.32
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetic acid (CID 58578367) is 2-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetic acid is CC(C)Oc1ccc(Nc2nc(=O)n(CC(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetic acid?
The InChIKey is VEMXKDNCOMOECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O5/c1-12(2)32-17-8-7-15(9-16(17)23)24-19-25-20(30)27(11-18(28)29)21(31)26(19)10-13-3-5-14(22)6-4-13/h3-9,12H,10-11H2,1-2H3,(H,28,29)(H,24,25,30).
What are the key properties of 2-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetic acid?
2-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetic acid has a molecular weight of 479.32 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetic acid is sourced from PubChem (CID 58578367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).