2-[[7-(5-chloro-6-oxo-1H-pyridazin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-5-fluorobenzamide

C18H14ClFN6O3 — CID 177107855

IUPAC2-[[7-(5-chloro-6-oxo-1H-pyridazin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-5-fluorobenzamide
SMILESNC(=O)c1cc(F)ccc1Oc1ncnc2c1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIInChI=1S/C18H14ClFN6O3/c19-15-13(6-24-25-17(15)28)26-4-3-10-12(7-26)22-8-23-18(10)29-14-2-1-9(20)5-11(14)16(21)27/h1-2,5-6,8H,3-4,7H2,(H2,21,27)(H,25,28)
InChIKeyNZLWOXHZZABLMZ-UHFFFAOYSA-N
MW416.80 g/mol
LogP1.81
Rot. Bonds4

About 2-[[7-(5-chloro-6-oxo-1H-pyridazin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-5-fluorobenzamide

2-[[7-(5-chloro-6-oxo-1H-pyridazin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-5-fluorobenzamide (PubChem CID 177107855) has the molecular formula C18H14ClFN6O3 and a molecular weight of 416.80 g/mol. Its IUPAC name is 2-[[7-(5-chloro-6-oxo-1H-pyridazin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-5-fluorobenzamide.

Molecular Properties

Compound Name2-[[7-(5-chloro-6-oxo-1H-pyridazin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-5-fluorobenzamide
PubChem CID177107855
Molecular FormulaC18H14ClFN6O3
Molecular Weight416.80 g/mol
Exact Mass416.08
IUPAC Name2-[[7-(5-chloro-6-oxo-1H-pyridazin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-5-fluorobenzamide
SMILESNC(=O)c1cc(F)ccc1Oc1ncnc2c1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIInChI=1S/C18H14ClFN6O3/c19-15-13(6-24-25-17(15)28)26-4-3-10-12(7-26)22-8-23-18(10)29-14-2-1-9(20)5-11(14)16(21)27/h1-2,5-6,8H,3-4,7H2,(H2,21,27)(H,25,28)
InChIKeyNZLWOXHZZABLMZ-UHFFFAOYSA-N
XLogP1.81
TPSA127.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.80
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(5-chloro-6-oxo-1H-pyridazin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-5-fluorobenzamide?
The IUPAC name of 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) is 2-[[7-(5-chloro-6-oxo-1H-pyridazin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-5-fluorobenzamide.
What is the SMILES notation for 2-[[7-(5-chloro-6-oxo-1H-pyridazin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-5-fluorobenzamide?
The canonical SMILES for 2-[[7-(5-chloro-6-oxo-1H-pyridazin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-5-fluorobenzamide is NC(=O)c1cc(F)ccc1Oc1ncnc2c1CCN(c1cn[nH]c(=O)c1Cl)C2.
What is the InChIKey of 2-[[7-(5-chloro-6-oxo-1H-pyridazin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-5-fluorobenzamide?
The InChIKey is NZLWOXHZZABLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN6O3/c19-15-13(6-24-25-17(15)28)26-4-3-10-12(7-26)22-8-23-18(10)29-14-2-1-9(20)5-11(14)16(21)27/h1-2,5-6,8H,3-4,7H2,(H2,21,27)(H,25,28).
What are the key properties of 2-[[7-(5-chloro-6-oxo-1H-pyridazin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-5-fluorobenzamide?
2-[[7-(5-chloro-6-oxo-1H-pyridazin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-5-fluorobenzamide has a molecular weight of 416.80 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(5-chloro-6-oxo-1H-pyridazin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-5-fluorobenzamide is sourced from PubChem (CID 177107855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).