(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(6-fluoropyrimidin-4-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid

C24H20ClFN6O5 — CID 121295631

IUPAC(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(6-fluoropyrimidin-4-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
SMILESC[C@@H](Cn1c(=O)nc(Nc2ccc(Oc3cc(F)ncn3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
InChIInChI=1S/C24H20ClFN6O5/c1-14(21(33)34)11-32-23(35)30-22(31(24(32)36)12-15-2-4-16(25)5-3-15)29-17-6-8-18(9-7-17)37-20-10-19(26)27-13-28-20/h2-10,13-14H,11-12H2,1H3,(H,33,34)(H,29,30,35)/t14-/m0/s1
InChIKeyRFUAFKWJERVNJG-AWEZNQCLSA-N
MW526.91 g/mol
LogP3.29
Rot. Bonds9

About (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(6-fluoropyrimidin-4-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid

(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(6-fluoropyrimidin-4-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid (PubChem CID 121295631) has the molecular formula C24H20ClFN6O5 and a molecular weight of 526.91 g/mol. Its IUPAC name is (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(6-fluoropyrimidin-4-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(6-fluoropyrimidin-4-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
PubChem CID121295631
Molecular FormulaC24H20ClFN6O5
Molecular Weight526.91 g/mol
Exact Mass526.12
IUPAC Name(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(6-fluoropyrimidin-4-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
SMILESC[C@@H](Cn1c(=O)nc(Nc2ccc(Oc3cc(F)ncn3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
InChIInChI=1S/C24H20ClFN6O5/c1-14(21(33)34)11-32-23(35)30-22(31(24(32)36)12-15-2-4-16(25)5-3-15)29-17-6-8-18(9-7-17)37-20-10-19(26)27-13-28-20/h2-10,13-14H,11-12H2,1H3,(H,33,34)(H,29,30,35)/t14-/m0/s1
InChIKeyRFUAFKWJERVNJG-AWEZNQCLSA-N
XLogP3.29
TPSA141.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.91
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(6-fluoropyrimidin-4-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(6-fluoropyrimidin-4-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid (CID 121295631) is (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(6-fluoropyrimidin-4-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(6-fluoropyrimidin-4-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(6-fluoropyrimidin-4-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid is C[C@@H](Cn1c(=O)nc(Nc2ccc(Oc3cc(F)ncn3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O.
What is the InChIKey of (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(6-fluoropyrimidin-4-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
The InChIKey is RFUAFKWJERVNJG-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H20ClFN6O5/c1-14(21(33)34)11-32-23(35)30-22(31(24(32)36)12-15-2-4-16(25)5-3-15)29-17-6-8-18(9-7-17)37-20-10-19(26)27-13-28-20/h2-10,13-14H,11-12H2,1H3,(H,33,34)(H,29,30,35)/t14-/m0/s1.
What are the key properties of (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(6-fluoropyrimidin-4-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(6-fluoropyrimidin-4-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid has a molecular weight of 526.91 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(6-fluoropyrimidin-4-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 121295631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).