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

C21H15ClN6O2 — CID 122625777

IUPAC3-chloro-5-[[4-methyl-6-oxo-1-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]pyrimidin-5-yl]methyl]benzonitrile
SMILESCc1ncn(Cc2n[nH]c(=O)c3cccnc23)c(=O)c1Cc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C21H15ClN6O2/c1-12-17(8-13-5-14(9-23)7-15(22)6-13)21(30)28(11-25-12)10-18-19-16(3-2-4-24-19)20(29)27-26-18/h2-7,11H,8,10H2,1H3,(H,27,29)
InChIKeyDURLBKVEBULGSV-UHFFFAOYSA-N
MW418.84 g/mol
LogP2.35
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]methyl]benzonitrile

3-chloro-5-[[4-methyl-6-oxo-1-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]pyrimidin-5-yl]methyl]benzonitrile (PubChem CID 122625777) has the molecular formula C21H15ClN6O2 and a molecular weight of 418.84 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]methyl]benzonitrile.

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]methyl]benzonitrile
PubChem CID122625777
Molecular FormulaC21H15ClN6O2
Molecular Weight418.84 g/mol
Exact Mass418.09
IUPAC Name3-chloro-5-[[4-methyl-6-oxo-1-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]pyrimidin-5-yl]methyl]benzonitrile
SMILESCc1ncn(Cc2n[nH]c(=O)c3cccnc23)c(=O)c1Cc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C21H15ClN6O2/c1-12-17(8-13-5-14(9-23)7-15(22)6-13)21(30)28(11-25-12)10-18-19-16(3-2-4-24-19)20(29)27-26-18/h2-7,11H,8,10H2,1H3,(H,27,29)
InChIKeyDURLBKVEBULGSV-UHFFFAOYSA-N
XLogP2.35
TPSA117.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.84
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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]oxybenzonitrile
CID 121355291
[3-[[3-[(3-chloro-5-cyanophenyl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridin-1-yl]methyl dihydrogen phosphate
CID 56935741
4-(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)butanenitrile
CID 168994477
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-[[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
N,N-diethyl-4-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzamide
CID 162534278
3-chloro-5-[1-[[5-[(1E,3E)-4-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 130280662
methyl 2-fluoro-5-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoate
CID 69044484
3-[(6-chloro-4-oxoquinazolin-3-yl)methyl]benzonitrile
CID 8536688
methyl 3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate
CID 53482586

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]methyl]benzonitrile?
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]methyl]benzonitrile (CID 122625777) is 3-chloro-5-[[4-methyl-6-oxo-1-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]pyrimidin-5-yl]methyl]benzonitrile.
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]methyl]benzonitrile?
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]methyl]benzonitrile is Cc1ncn(Cc2n[nH]c(=O)c3cccnc23)c(=O)c1Cc1cc(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]methyl]benzonitrile?
The InChIKey is DURLBKVEBULGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6O2/c1-12-17(8-13-5-14(9-23)7-15(22)6-13)21(30)28(11-25-12)10-18-19-16(3-2-4-24-19)20(29)27-26-18/h2-7,11H,8,10H2,1H3,(H,27,29).
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]methyl]benzonitrile?
3-chloro-5-[[4-methyl-6-oxo-1-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]pyrimidin-5-yl]methyl]benzonitrile has a molecular weight of 418.84 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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]methyl]benzonitrile is sourced from PubChem (CID 122625777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).