5-[5-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]-1H-pyrimidine-2,4-dione

C23H16ClF3N4O4 — CID 155926660

IUPAC5-[5-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCCC(F)(F)F)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1
InChIInChI=1S/C23H16ClF3N4O4/c24-15-6-13(7-17(9-15)35-5-3-23(25,26)27)18-8-14(19-11-29-22(34)30-20(19)32)12-31(21(18)33)16-2-1-4-28-10-16/h1-2,4,6-12H,3,5H2,(H2,29,30,32,34)
InChIKeyBHQBUUBHCKLKLD-UHFFFAOYSA-N
MW504.85 g/mol
LogP3.93
Rot. Bonds6

About 5-[5-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]-1H-pyrimidine-2,4-dione

5-[5-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]-1H-pyrimidine-2,4-dione (PubChem CID 155926660) has the molecular formula C23H16ClF3N4O4 and a molecular weight of 504.85 g/mol. Its IUPAC name is 5-[5-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[5-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]-1H-pyrimidine-2,4-dione
PubChem CID155926660
Molecular FormulaC23H16ClF3N4O4
Molecular Weight504.85 g/mol
Exact Mass504.08
IUPAC Name5-[5-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCCC(F)(F)F)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1
InChIInChI=1S/C23H16ClF3N4O4/c24-15-6-13(7-17(9-15)35-5-3-23(25,26)27)18-8-14(19-11-29-22(34)30-20(19)32)12-31(21(18)33)16-2-1-4-28-10-16/h1-2,4,6-12H,3,5H2,(H2,29,30,32,34)
InChIKeyBHQBUUBHCKLKLD-UHFFFAOYSA-N
XLogP3.93
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.85
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[5-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]-1H-pyrimidine-2,4-dione (CID 155926660) is 5-[5-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[5-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[5-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCCC(F)(F)F)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1.
What is the InChIKey of 5-[5-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]-1H-pyrimidine-2,4-dione?
The InChIKey is BHQBUUBHCKLKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N4O4/c24-15-6-13(7-17(9-15)35-5-3-23(25,26)27)18-8-14(19-11-29-22(34)30-20(19)32)12-31(21(18)33)16-2-1-4-28-10-16/h1-2,4,6-12H,3,5H2,(H2,29,30,32,34).
What are the key properties of 5-[5-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]-1H-pyrimidine-2,4-dione?
5-[5-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]-1H-pyrimidine-2,4-dione has a molecular weight of 504.85 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 155926660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).