3-[5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-2,4-dioxo-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate

C25H20ClF3N4O6 — CID 118900376

IUPAC3-[5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-2,4-dioxo-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate
SMILESCn1c(=O)n(CCCOC=O)c(=O)c2c(C(O)c3ccc(Cl)cn3)c(-c3cccc(OC(F)(F)F)c3)cnc21
InChIInChI=1S/C25H20ClF3N4O6/c1-32-22-20(23(36)33(24(32)37)8-3-9-38-13-34)19(21(35)18-7-6-15(26)11-30-18)17(12-31-22)14-4-2-5-16(10-14)39-25(27,28)29/h2,4-7,10-13,21,35H,3,8-9H2,1H3
InChIKeyQATKWHKIYOXMHT-UHFFFAOYSA-N
MW564.90 g/mol
LogP3.35
Rot. Bonds9

About 3-[5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-2,4-dioxo-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate

3-[5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-2,4-dioxo-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate (PubChem CID 118900376) has the molecular formula C25H20ClF3N4O6 and a molecular weight of 564.90 g/mol. Its IUPAC name is 3-[5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-2,4-dioxo-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate.

Molecular Properties

Compound Name3-[5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-2,4-dioxo-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate
PubChem CID118900376
Molecular FormulaC25H20ClF3N4O6
Molecular Weight564.90 g/mol
Exact Mass564.10
IUPAC Name3-[5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-2,4-dioxo-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate
SMILESCn1c(=O)n(CCCOC=O)c(=O)c2c(C(O)c3ccc(Cl)cn3)c(-c3cccc(OC(F)(F)F)c3)cnc21
InChIInChI=1S/C25H20ClF3N4O6/c1-32-22-20(23(36)33(24(32)37)8-3-9-38-13-34)19(21(35)18-7-6-15(26)11-30-18)17(12-31-22)14-4-2-5-16(10-14)39-25(27,28)29/h2,4-7,10-13,21,35H,3,8-9H2,1H3
InChIKeyQATKWHKIYOXMHT-UHFFFAOYSA-N
XLogP3.35
TPSA125.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.90
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-2,4-dioxo-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-2,4-dioxo-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate?
The IUPAC name of 3-[5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-2,4-dioxo-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate (CID 118900376) is 3-[5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-2,4-dioxo-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate.
What is the SMILES notation for 3-[5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-2,4-dioxo-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate?
The canonical SMILES for 3-[5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-2,4-dioxo-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate is Cn1c(=O)n(CCCOC=O)c(=O)c2c(C(O)c3ccc(Cl)cn3)c(-c3cccc(OC(F)(F)F)c3)cnc21.
What is the InChIKey of 3-[5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-2,4-dioxo-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate?
The InChIKey is QATKWHKIYOXMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N4O6/c1-32-22-20(23(36)33(24(32)37)8-3-9-38-13-34)19(21(35)18-7-6-15(26)11-30-18)17(12-31-22)14-4-2-5-16(10-14)39-25(27,28)29/h2,4-7,10-13,21,35H,3,8-9H2,1H3.
What are the key properties of 3-[5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-2,4-dioxo-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate?
3-[5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-2,4-dioxo-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate has a molecular weight of 564.90 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-2,4-dioxo-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate is sourced from PubChem (CID 118900376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).