2-(oxan-4-yloxy)-5-[2-[(6-oxo-1H-pyridazin-3-yl)amino]pyrimidin-4-yl]benzonitrile

C20H18N6O3 — CID 71295114

IUPAC2-(oxan-4-yloxy)-5-[2-[(6-oxo-1H-pyridazin-3-yl)amino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(=O)[nH]n3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C20H18N6O3/c21-12-14-11-13(1-2-17(14)29-15-6-9-28-10-7-15)16-5-8-22-20(23-16)24-18-3-4-19(27)26-25-18/h1-5,8,11,15H,6-7,9-10H2,(H,26,27)(H,22,23,24,25)
InChIKeyFNKYBCOJEZQTSI-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.40
Rot. Bonds5

About 2-(oxan-4-yloxy)-5-[2-[(6-oxo-1H-pyridazin-3-yl)amino]pyrimidin-4-yl]benzonitrile

2-(oxan-4-yloxy)-5-[2-[(6-oxo-1H-pyridazin-3-yl)amino]pyrimidin-4-yl]benzonitrile (PubChem CID 71295114) has the molecular formula C20H18N6O3 and a molecular weight of 390.40 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[2-[(6-oxo-1H-pyridazin-3-yl)amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[2-[(6-oxo-1H-pyridazin-3-yl)amino]pyrimidin-4-yl]benzonitrile
PubChem CID71295114
Molecular FormulaC20H18N6O3
Molecular Weight390.40 g/mol
Exact Mass390.14
IUPAC Name2-(oxan-4-yloxy)-5-[2-[(6-oxo-1H-pyridazin-3-yl)amino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(=O)[nH]n3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C20H18N6O3/c21-12-14-11-13(1-2-17(14)29-15-6-9-28-10-7-15)16-5-8-22-20(23-16)24-18-3-4-19(27)26-25-18/h1-5,8,11,15H,6-7,9-10H2,(H,26,27)(H,22,23,24,25)
InChIKeyFNKYBCOJEZQTSI-UHFFFAOYSA-N
XLogP2.40
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71295372
2-(oxan-4-yloxy)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]benzonitrile
CID 66571025
5-[2-(4-aminoanilino)pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 67114718
5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 66571150
2-(oxan-4-yloxy)-5-[2-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 66571512
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-2-methoxybenzamide
CID 67114623
2-(oxan-4-yloxy)-5-[2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)amino]pyrimidin-4-yl]benzonitrile
CID 66570877
6-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(1,1-dihydroxypropyl)-2-methoxypyridine-3-carboxamide
CID 166583962
N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide
CID 67115599
2-(oxan-4-yloxy)-5-[2-[(2-pyridin-3-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
CID 66571459
2-(oxan-4-yloxy)-5-[2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
CID 66570879
5-[2-[4-(1-amino-3-methyliminoprop-1-en-2-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 173470533

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[2-[(6-oxo-1H-pyridazin-3-yl)amino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[2-[(6-oxo-1H-pyridazin-3-yl)amino]pyrimidin-4-yl]benzonitrile (CID 71295114) is 2-(oxan-4-yloxy)-5-[2-[(6-oxo-1H-pyridazin-3-yl)amino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[2-[(6-oxo-1H-pyridazin-3-yl)amino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[2-[(6-oxo-1H-pyridazin-3-yl)amino]pyrimidin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3ccc(=O)[nH]n3)n2)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[2-[(6-oxo-1H-pyridazin-3-yl)amino]pyrimidin-4-yl]benzonitrile?
The InChIKey is FNKYBCOJEZQTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3/c21-12-14-11-13(1-2-17(14)29-15-6-9-28-10-7-15)16-5-8-22-20(23-16)24-18-3-4-19(27)26-25-18/h1-5,8,11,15H,6-7,9-10H2,(H,26,27)(H,22,23,24,25).
What are the key properties of 2-(oxan-4-yloxy)-5-[2-[(6-oxo-1H-pyridazin-3-yl)amino]pyrimidin-4-yl]benzonitrile?
2-(oxan-4-yloxy)-5-[2-[(6-oxo-1H-pyridazin-3-yl)amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 390.40 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-[2-[(6-oxo-1H-pyridazin-3-yl)amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 71295114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).