3-[6-(4-chlorophenoxy)-5-[(4-fluorophenyl)methyl]-3-methyl-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate

C25H22ClFN3O5+ — CID 118875463

IUPAC3-[6-(4-chlorophenoxy)-5-[(4-fluorophenyl)methyl]-3-methyl-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate
SMILESC[N+]1(CCCOC=O)C(=O)Nc2ncc(Oc3ccc(Cl)cc3)c(Cc3ccc(F)cc3)c2C1=O
InChIInChI=1S/C25H21ClFN3O5/c1-30(11-2-12-34-15-31)24(32)22-20(13-16-3-7-18(27)8-4-16)21(14-28-23(22)29-25(30)33)35-19-9-5-17(26)6-10-19/h3-10,14-15H,2,11-13H2,1H3/p+1
InChIKeyJDCZYZCWSBURLB-UHFFFAOYSA-O
MW498.92 g/mol
LogP4.95
Rot. Bonds9

About 3-[6-(4-chlorophenoxy)-5-[(4-fluorophenyl)methyl]-3-methyl-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate

3-[6-(4-chlorophenoxy)-5-[(4-fluorophenyl)methyl]-3-methyl-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate (PubChem CID 118875463) has the molecular formula C25H22ClFN3O5+ and a molecular weight of 498.92 g/mol. Its IUPAC name is 3-[6-(4-chlorophenoxy)-5-[(4-fluorophenyl)methyl]-3-methyl-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate.

Molecular Properties

Compound Name3-[6-(4-chlorophenoxy)-5-[(4-fluorophenyl)methyl]-3-methyl-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate
PubChem CID118875463
Molecular FormulaC25H22ClFN3O5+
Molecular Weight498.92 g/mol
Exact Mass498.12
IUPAC Name3-[6-(4-chlorophenoxy)-5-[(4-fluorophenyl)methyl]-3-methyl-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate
SMILESC[N+]1(CCCOC=O)C(=O)Nc2ncc(Oc3ccc(Cl)cc3)c(Cc3ccc(F)cc3)c2C1=O
InChIInChI=1S/C25H21ClFN3O5/c1-30(11-2-12-34-15-31)24(32)22-20(13-16-3-7-18(27)8-4-16)21(14-28-23(22)29-25(30)33)35-19-9-5-17(26)6-10-19/h3-10,14-15H,2,11-13H2,1H3/p+1
InChIKeyJDCZYZCWSBURLB-UHFFFAOYSA-O
XLogP4.95
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.92
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[6-(4-chlorophenoxy)-5-[(4-fluorophenyl)methyl]-3-methyl-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate?
The IUPAC name of 3-[6-(4-chlorophenoxy)-5-[(4-fluorophenyl)methyl]-3-methyl-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate (CID 118875463) is 3-[6-(4-chlorophenoxy)-5-[(4-fluorophenyl)methyl]-3-methyl-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate.
What is the SMILES notation for 3-[6-(4-chlorophenoxy)-5-[(4-fluorophenyl)methyl]-3-methyl-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate?
The canonical SMILES for 3-[6-(4-chlorophenoxy)-5-[(4-fluorophenyl)methyl]-3-methyl-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate is C[N+]1(CCCOC=O)C(=O)Nc2ncc(Oc3ccc(Cl)cc3)c(Cc3ccc(F)cc3)c2C1=O.
What is the InChIKey of 3-[6-(4-chlorophenoxy)-5-[(4-fluorophenyl)methyl]-3-methyl-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate?
The InChIKey is JDCZYZCWSBURLB-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H21ClFN3O5/c1-30(11-2-12-34-15-31)24(32)22-20(13-16-3-7-18(27)8-4-16)21(14-28-23(22)29-25(30)33)35-19-9-5-17(26)6-10-19/h3-10,14-15H,2,11-13H2,1H3/p+1.
What are the key properties of 3-[6-(4-chlorophenoxy)-5-[(4-fluorophenyl)methyl]-3-methyl-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate?
3-[6-(4-chlorophenoxy)-5-[(4-fluorophenyl)methyl]-3-methyl-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate has a molecular weight of 498.92 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-chlorophenoxy)-5-[(4-fluorophenyl)methyl]-3-methyl-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate is sourced from PubChem (CID 118875463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).