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

C25H21ClF3N4O5+ — CID 118875452

IUPAC3-[5-[(4-chlorophenyl)methyl]-3-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate
SMILESC[N+]1(CCCOC=O)C(=O)Nc2ncc(Oc3ccc(C(F)(F)F)nc3)c(Cc3ccc(Cl)cc3)c2C1=O
InChIInChI=1S/C25H20ClF3N4O5/c1-33(9-2-10-37-14-34)23(35)21-18(11-15-3-5-16(26)6-4-15)19(13-31-22(21)32-24(33)36)38-17-7-8-20(30-12-17)25(27,28)29/h3-8,12-14H,2,9-11H2,1H3/p+1
InChIKeyIEGOLMHZQBWTAP-UHFFFAOYSA-O
MW549.91 g/mol
LogP5.23
Rot. Bonds9

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

3-[5-[(4-chlorophenyl)methyl]-3-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate (PubChem CID 118875452) has the molecular formula C25H21ClF3N4O5+ and a molecular weight of 549.91 g/mol. Its IUPAC name is 3-[5-[(4-chlorophenyl)methyl]-3-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate.

Molecular Properties

Compound Name3-[5-[(4-chlorophenyl)methyl]-3-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate
PubChem CID118875452
Molecular FormulaC25H21ClF3N4O5+
Molecular Weight549.91 g/mol
Exact Mass549.11
IUPAC Name3-[5-[(4-chlorophenyl)methyl]-3-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate
SMILESC[N+]1(CCCOC=O)C(=O)Nc2ncc(Oc3ccc(C(F)(F)F)nc3)c(Cc3ccc(Cl)cc3)c2C1=O
InChIInChI=1S/C25H20ClF3N4O5/c1-33(9-2-10-37-14-34)23(35)21-18(11-15-3-5-16(26)6-4-15)19(13-31-22(21)32-24(33)36)38-17-7-8-20(30-12-17)25(27,28)29/h3-8,12-14H,2,9-11H2,1H3/p+1
InChIKeyIEGOLMHZQBWTAP-UHFFFAOYSA-O
XLogP5.23
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.91
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-chlorophenyl)methyl]-3-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate?
The IUPAC name of 3-[5-[(4-chlorophenyl)methyl]-3-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate (CID 118875452) is 3-[5-[(4-chlorophenyl)methyl]-3-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate.
What is the SMILES notation for 3-[5-[(4-chlorophenyl)methyl]-3-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate?
The canonical SMILES for 3-[5-[(4-chlorophenyl)methyl]-3-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate is C[N+]1(CCCOC=O)C(=O)Nc2ncc(Oc3ccc(C(F)(F)F)nc3)c(Cc3ccc(Cl)cc3)c2C1=O.
What is the InChIKey of 3-[5-[(4-chlorophenyl)methyl]-3-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate?
The InChIKey is IEGOLMHZQBWTAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H20ClF3N4O5/c1-33(9-2-10-37-14-34)23(35)21-18(11-15-3-5-16(26)6-4-15)19(13-31-22(21)32-24(33)36)38-17-7-8-20(30-12-17)25(27,28)29/h3-8,12-14H,2,9-11H2,1H3/p+1.
What are the key properties of 3-[5-[(4-chlorophenyl)methyl]-3-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate?
3-[5-[(4-chlorophenyl)methyl]-3-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate has a molecular weight of 549.91 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-chlorophenyl)methyl]-3-methyl-2,4-dioxo-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate is sourced from PubChem (CID 118875452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).