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

C25H21ClF3N4O5+ — CID 118875443

IUPAC3-[5-[(4-chlorophenyl)methyl]-3-methyl-2,4-dioxo-6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate
SMILESC[N+]1(CCCOC=O)C(=O)Nc2ncc(Oc3cncc(C(F)(F)F)c3)c(Cc3ccc(Cl)cc3)c2C1=O
InChIInChI=1S/C25H20ClF3N4O5/c1-33(7-2-8-37-14-34)23(35)21-19(9-15-3-5-17(26)6-4-15)20(13-31-22(21)32-24(33)36)38-18-10-16(11-30-12-18)25(27,28)29/h3-6,10-14H,2,7-9H2,1H3/p+1
InChIKeyWOEAMIAUFYLYSD-UHFFFAOYSA-O
MW549.91 g/mol
LogP5.23
Rot. Bonds9

About 3-[5-[(4-chlorophenyl)methyl]-3-methyl-2,4-dioxo-6-[[5-(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-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate (PubChem CID 118875443) 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-[[5-(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-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate
PubChem CID118875443
Molecular FormulaC25H21ClF3N4O5+
Molecular Weight549.91 g/mol
Exact Mass549.11
IUPAC Name3-[5-[(4-chlorophenyl)methyl]-3-methyl-2,4-dioxo-6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate
SMILESC[N+]1(CCCOC=O)C(=O)Nc2ncc(Oc3cncc(C(F)(F)F)c3)c(Cc3ccc(Cl)cc3)c2C1=O
InChIInChI=1S/C25H20ClF3N4O5/c1-33(7-2-8-37-14-34)23(35)21-19(9-15-3-5-17(26)6-4-15)20(13-31-22(21)32-24(33)36)38-18-10-16(11-30-12-18)25(27,28)29/h3-6,10-14H,2,7-9H2,1H3/p+1
InChIKeyWOEAMIAUFYLYSD-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-[[5-(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-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate (CID 118875443) is 3-[5-[(4-chlorophenyl)methyl]-3-methyl-2,4-dioxo-6-[[5-(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-[[5-(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-[[5-(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(Oc3cncc(C(F)(F)F)c3)c(Cc3ccc(Cl)cc3)c2C1=O.
What is the InChIKey of 3-[5-[(4-chlorophenyl)methyl]-3-methyl-2,4-dioxo-6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate?
The InChIKey is WOEAMIAUFYLYSD-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H20ClF3N4O5/c1-33(7-2-8-37-14-34)23(35)21-19(9-15-3-5-17(26)6-4-15)20(13-31-22(21)32-24(33)36)38-18-10-16(11-30-12-18)25(27,28)29/h3-6,10-14H,2,7-9H2,1H3/p+1.
What are the key properties of 3-[5-[(4-chlorophenyl)methyl]-3-methyl-2,4-dioxo-6-[[5-(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-[[5-(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-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate is sourced from PubChem (CID 118875443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).