5-chloro-4-[4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one

C18H13ClF3N5O2 — CID 138484292

IUPAC5-chloro-4-[4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCc3c(ncnc3Oc3ccccc3C(F)(F)F)C2)c1Cl
InChIInChI=1S/C18H13ClF3N5O2/c19-15-13(7-25-26-16(15)28)27-6-5-10-12(8-27)23-9-24-17(10)29-14-4-2-1-3-11(14)18(20,21)22/h1-4,7,9H,5-6,8H2,(H,26,28)
InChIKeyDAAVXHCBMFIHTB-UHFFFAOYSA-N
MW423.78 g/mol
LogP3.59
Rot. Bonds3

About 5-chloro-4-[4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one

5-chloro-4-[4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one (PubChem CID 138484292) has the molecular formula C18H13ClF3N5O2 and a molecular weight of 423.78 g/mol. Its IUPAC name is 5-chloro-4-[4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one
PubChem CID138484292
Molecular FormulaC18H13ClF3N5O2
Molecular Weight423.78 g/mol
Exact Mass423.07
IUPAC Name5-chloro-4-[4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCc3c(ncnc3Oc3ccccc3C(F)(F)F)C2)c1Cl
InChIInChI=1S/C18H13ClF3N5O2/c19-15-13(7-25-26-16(15)28)27-6-5-10-12(8-27)23-9-24-17(10)29-14-4-2-1-3-11(14)18(20,21)22/h1-4,7,9H,5-6,8H2,(H,26,28)
InChIKeyDAAVXHCBMFIHTB-UHFFFAOYSA-N
XLogP3.59
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.78
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-chloro-4-[4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one (CID 138484292) is 5-chloro-4-[4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one is O=c1[nH]ncc(N2CCc3c(ncnc3Oc3ccccc3C(F)(F)F)C2)c1Cl.
What is the InChIKey of 5-chloro-4-[4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one?
The InChIKey is DAAVXHCBMFIHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N5O2/c19-15-13(7-25-26-16(15)28)27-6-5-10-12(8-27)23-9-24-17(10)29-14-4-2-1-3-11(14)18(20,21)22/h1-4,7,9H,5-6,8H2,(H,26,28).
What are the key properties of 5-chloro-4-[4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one?
5-chloro-4-[4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one has a molecular weight of 423.78 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 138484292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).