3-chloro-5-[4-methyl-6-oxo-1-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]pyrimidin-5-yl]oxybenzonitrile

C20H13ClN6O3 — CID 121355291

IUPAC3-chloro-5-[4-methyl-6-oxo-1-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]pyrimidin-5-yl]oxybenzonitrile
SMILESCc1ncn(Cc2n[nH]c(=O)c3cccnc23)c(=O)c1Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C20H13ClN6O3/c1-11-18(30-14-6-12(8-22)5-13(21)7-14)20(29)27(10-24-11)9-16-17-15(3-2-4-23-17)19(28)26-25-16/h2-7,10H,9H2,1H3,(H,26,28)
InChIKeyQQLGZFBVBRMZMC-UHFFFAOYSA-N
MW420.82 g/mol
LogP2.55
Rot. Bonds4

About 3-chloro-5-[4-methyl-6-oxo-1-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]pyrimidin-5-yl]oxybenzonitrile

3-chloro-5-[4-methyl-6-oxo-1-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]pyrimidin-5-yl]oxybenzonitrile (PubChem CID 121355291) has the molecular formula C20H13ClN6O3 and a molecular weight of 420.82 g/mol. Its IUPAC name is 3-chloro-5-[4-methyl-6-oxo-1-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]pyrimidin-5-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-chloro-5-[4-methyl-6-oxo-1-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]pyrimidin-5-yl]oxybenzonitrile
PubChem CID121355291
Molecular FormulaC20H13ClN6O3
Molecular Weight420.82 g/mol
Exact Mass420.07
IUPAC Name3-chloro-5-[4-methyl-6-oxo-1-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]pyrimidin-5-yl]oxybenzonitrile
SMILESCc1ncn(Cc2n[nH]c(=O)c3cccnc23)c(=O)c1Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C20H13ClN6O3/c1-11-18(30-14-6-12(8-22)5-13(21)7-14)20(29)27(10-24-11)9-16-17-15(3-2-4-23-17)19(28)26-25-16/h2-7,10H,9H2,1H3,(H,26,28)
InChIKeyQQLGZFBVBRMZMC-UHFFFAOYSA-N
XLogP2.55
TPSA126.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.82
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-chloro-5-[[4-methyl-6-oxo-1-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]pyrimidin-5-yl]methyl]benzonitrile
CID 122625777
3-chloro-5-[1-[(4-methoxyphenyl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 121355292
3-chloro-5-[6-oxo-1-[(6-oxo-3-phenyl-1H-pyridazin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 73442900
3-chloro-5-[1-[(6-formyl-3-methoxypyridazin-4-yl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 121355330
3-chloro-5-[1-[[3-(2,3-difluorophenyl)-6-oxo-1H-pyridazin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86579017
3-chloro-5-[[1-[[1-[2-(dimethylamino)acetyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]-4-methyl-2-oxo-3-pyridinyl]oxy]benzonitrile
CID 71261281
3-chloro-5-[1-[(3-methoxypyrazin-2-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715187
3-chloro-5-[4-methyl-1-[(4-methyl-5-oxopyrazin-2-yl)methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile;3-chloro-5-[4-methyl-6-oxo-1-[(6-oxo-1H-pyrazin-3-yl)methyl]pyrimidin-5-yl]oxybenzonitrile
CID 157300573
methyl 3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate
CID 53482586
3-chloro-5-[6-oxo-1-[[6-oxo-5-(2,2,2-trifluoroacetyl)-1H-pyridazin-3-yl]methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 135121121
3-chloro-5-[[1-[[1-(2,2-dimethylpropanoyl)pyrazolo[3,4-b]pyridin-3-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile
CID 121286661
3-chloro-5-[6-oxo-1-[[6-oxo-3-[4-(trifluoromethoxy)phenyl]-1H-pyridazin-5-yl]methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86578966

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-methyl-6-oxo-1-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]pyrimidin-5-yl]oxybenzonitrile?
The IUPAC name of 3-chloro-5-[4-methyl-6-oxo-1-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]pyrimidin-5-yl]oxybenzonitrile (CID 121355291) is 3-chloro-5-[4-methyl-6-oxo-1-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]pyrimidin-5-yl]oxybenzonitrile.
What is the SMILES notation for 3-chloro-5-[4-methyl-6-oxo-1-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]pyrimidin-5-yl]oxybenzonitrile?
The canonical SMILES for 3-chloro-5-[4-methyl-6-oxo-1-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]pyrimidin-5-yl]oxybenzonitrile is Cc1ncn(Cc2n[nH]c(=O)c3cccnc23)c(=O)c1Oc1cc(Cl)cc(C#N)c1.
What is the InChIKey of 3-chloro-5-[4-methyl-6-oxo-1-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]pyrimidin-5-yl]oxybenzonitrile?
The InChIKey is QQLGZFBVBRMZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN6O3/c1-11-18(30-14-6-12(8-22)5-13(21)7-14)20(29)27(10-24-11)9-16-17-15(3-2-4-23-17)19(28)26-25-16/h2-7,10H,9H2,1H3,(H,26,28).
What are the key properties of 3-chloro-5-[4-methyl-6-oxo-1-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]pyrimidin-5-yl]oxybenzonitrile?
3-chloro-5-[4-methyl-6-oxo-1-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]pyrimidin-5-yl]oxybenzonitrile has a molecular weight of 420.82 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-methyl-6-oxo-1-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]pyrimidin-5-yl]oxybenzonitrile is sourced from PubChem (CID 121355291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).