6-(4-chlorophenoxy)-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione

C24H21ClFN3O4 — CID 118875542

IUPAC6-(4-chlorophenoxy)-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(F)cc3)c(Oc3ccc(Cl)cc3)cnc21
InChIInChI=1S/C24H21ClFN3O4/c1-28-22-21(23(31)29(24(28)32)11-2-12-30)19(13-15-3-7-17(26)8-4-15)20(14-27-22)33-18-9-5-16(25)6-10-18/h3-10,14,30H,2,11-13H2,1H3
InChIKeyCTZZBUXNYUXUGX-UHFFFAOYSA-N
MW469.90 g/mol
LogP3.65
Rot. Bonds7

About 6-(4-chlorophenoxy)-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione

6-(4-chlorophenoxy)-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 118875542) has the molecular formula C24H21ClFN3O4 and a molecular weight of 469.90 g/mol. Its IUPAC name is 6-(4-chlorophenoxy)-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(4-chlorophenoxy)-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID118875542
Molecular FormulaC24H21ClFN3O4
Molecular Weight469.90 g/mol
Exact Mass469.12
IUPAC Name6-(4-chlorophenoxy)-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(F)cc3)c(Oc3ccc(Cl)cc3)cnc21
InChIInChI=1S/C24H21ClFN3O4/c1-28-22-21(23(31)29(24(28)32)11-2-12-30)19(13-15-3-7-17(26)8-4-15)20(14-27-22)33-18-9-5-16(25)6-10-18/h3-10,14,30H,2,11-13H2,1H3
InChIKeyCTZZBUXNYUXUGX-UHFFFAOYSA-N
XLogP3.65
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.90
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenoxy)-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(4-chlorophenoxy)-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione (CID 118875542) is 6-(4-chlorophenoxy)-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(4-chlorophenoxy)-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(4-chlorophenoxy)-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(F)cc3)c(Oc3ccc(Cl)cc3)cnc21.
What is the InChIKey of 6-(4-chlorophenoxy)-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is CTZZBUXNYUXUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O4/c1-28-22-21(23(31)29(24(28)32)11-2-12-30)19(13-15-3-7-17(26)8-4-15)20(14-27-22)33-18-9-5-16(25)6-10-18/h3-10,14,30H,2,11-13H2,1H3.
What are the key properties of 6-(4-chlorophenoxy)-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione?
6-(4-chlorophenoxy)-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 469.90 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenoxy)-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118875542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).