3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate

C25H20ClF3N4O5 — CID 118875890

IUPAC3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate
SMILESCn1c(=O)n(CCCOC=O)c(=O)c2c(Cc3ccc(Cl)cc3)c(Oc3ccc(C(F)(F)F)nc3)cnc21
InChIInChI=1S/C25H20ClF3N4O5/c1-32-22-21(23(35)33(24(32)36)9-2-10-37-14-34)18(11-15-3-5-16(26)6-4-15)19(13-31-22)38-17-7-8-20(30-12-17)25(27,28)29/h3-8,12-14H,2,9-11H2,1H3
InChIKeyVYBNCIWXZYIKRK-UHFFFAOYSA-N
MW548.91 g/mol
LogP4.11
Rot. Bonds9

About 3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate

3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate (PubChem CID 118875890) has the molecular formula C25H20ClF3N4O5 and a molecular weight of 548.91 g/mol. Its IUPAC name is 3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate.

Molecular Properties

Compound Name3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate
PubChem CID118875890
Molecular FormulaC25H20ClF3N4O5
Molecular Weight548.91 g/mol
Exact Mass548.11
IUPAC Name3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate
SMILESCn1c(=O)n(CCCOC=O)c(=O)c2c(Cc3ccc(Cl)cc3)c(Oc3ccc(C(F)(F)F)nc3)cnc21
InChIInChI=1S/C25H20ClF3N4O5/c1-32-22-21(23(35)33(24(32)36)9-2-10-37-14-34)18(11-15-3-5-16(26)6-4-15)19(13-31-22)38-17-7-8-20(30-12-17)25(27,28)29/h3-8,12-14H,2,9-11H2,1H3
InChIKeyVYBNCIWXZYIKRK-UHFFFAOYSA-N
XLogP4.11
TPSA105.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.91
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate?
The IUPAC name of 3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate (CID 118875890) is 3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate.
What is the SMILES notation for 3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate?
The canonical SMILES for 3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate is Cn1c(=O)n(CCCOC=O)c(=O)c2c(Cc3ccc(Cl)cc3)c(Oc3ccc(C(F)(F)F)nc3)cnc21.
What is the InChIKey of 3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate?
The InChIKey is VYBNCIWXZYIKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N4O5/c1-32-22-21(23(35)33(24(32)36)9-2-10-37-14-34)18(11-15-3-5-16(26)6-4-15)19(13-31-22)38-17-7-8-20(30-12-17)25(27,28)29/h3-8,12-14H,2,9-11H2,1H3.
What are the key properties of 3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate?
3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate has a molecular weight of 548.91 g/mol, XLogP of 4.11, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate is sourced from PubChem (CID 118875890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).