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

C19H17ClFN5O2 — CID 146448092

IUPAC5-chloro-4-[4-(2-ethyl-3-fluorophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one
SMILESCCc1c(F)cccc1Oc1ncnc2c1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIInChI=1S/C19H17ClFN5O2/c1-2-11-13(21)4-3-5-16(11)28-19-12-6-7-26(9-14(12)22-10-23-19)15-8-24-25-18(27)17(15)20/h3-5,8,10H,2,6-7,9H2,1H3,(H,25,27)
InChIKeyYRQNOZJAVUWWJH-UHFFFAOYSA-N
MW401.83 g/mol
LogP3.27
Rot. Bonds4

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

5-chloro-4-[4-(2-ethyl-3-fluorophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one (PubChem CID 146448092) has the molecular formula C19H17ClFN5O2 and a molecular weight of 401.83 g/mol. Its IUPAC name is 5-chloro-4-[4-(2-ethyl-3-fluorophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[4-(2-ethyl-3-fluorophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one
PubChem CID146448092
Molecular FormulaC19H17ClFN5O2
Molecular Weight401.83 g/mol
Exact Mass401.11
IUPAC Name5-chloro-4-[4-(2-ethyl-3-fluorophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one
SMILESCCc1c(F)cccc1Oc1ncnc2c1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIInChI=1S/C19H17ClFN5O2/c1-2-11-13(21)4-3-5-16(11)28-19-12-6-7-26(9-14(12)22-10-23-19)15-8-24-25-18(27)17(15)20/h3-5,8,10H,2,6-7,9H2,1H3,(H,25,27)
InChIKeyYRQNOZJAVUWWJH-UHFFFAOYSA-N
XLogP3.27
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[7-(5-chloro-6-oxo-1H-pyridazin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-5-fluorobenzamide
CID 177107855
5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one
CID 155698008
5-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one
CID 175629798
5-chloro-4-[2-(1,2-dihydroxyethyl)-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one
CID 146448152
5-chloro-4-[1-[(2,6-dimethylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one;ethane
CID 142546803
5-chloro-4-[4-[(E)-2-fluoro-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one
CID 177107856
5-chloro-4-(4-methoxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one
CID 146218622
[5-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-oxopyridazin-1-yl]methyl dihydrogen phosphite
CID 178034816
5-chloro-4-(1-ethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-1H-pyridazin-6-one
CID 163651326
[5-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-oxopyridazin-1-yl]methyl dihydrogen phosphate
CID 178034819
5-chloro-4-(8-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-1H-pyridazin-6-one
CID 166303831
4-(1-benzyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-5-chloro-1H-pyridazin-6-one;ethanimine
CID 142546985

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-(2-ethyl-3-fluorophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[4-(2-ethyl-3-fluorophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one (CID 146448092) is 5-chloro-4-[4-(2-ethyl-3-fluorophenoxy)-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-ethyl-3-fluorophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[4-(2-ethyl-3-fluorophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one is CCc1c(F)cccc1Oc1ncnc2c1CCN(c1cn[nH]c(=O)c1Cl)C2.
What is the InChIKey of 5-chloro-4-[4-(2-ethyl-3-fluorophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one?
The InChIKey is YRQNOZJAVUWWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN5O2/c1-2-11-13(21)4-3-5-16(11)28-19-12-6-7-26(9-14(12)22-10-23-19)15-8-24-25-18(27)17(15)20/h3-5,8,10H,2,6-7,9H2,1H3,(H,25,27).
What are the key properties of 5-chloro-4-[4-(2-ethyl-3-fluorophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one?
5-chloro-4-[4-(2-ethyl-3-fluorophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one has a molecular weight of 401.83 g/mol, XLogP of 3.27, 4 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-ethyl-3-fluorophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 146448092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).