2-pyridin-2-yl-5-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole

C17H16N4O — CID 58076965

IUPAC2-pyridin-2-yl-5-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole
SMILESc1ccc(-c2nc3c(o2)CCCC(c2ncccn2)C3)nc1
InChIInChI=1S/C17H16N4O/c1-2-8-18-13(6-1)17-21-14-11-12(5-3-7-15(14)22-17)16-19-9-4-10-20-16/h1-2,4,6,8-10,12H,3,5,7,11H2
InChIKeyNYHXLFMRCWYKIM-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.19
Rot. Bonds2

About 2-pyridin-2-yl-5-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole

2-pyridin-2-yl-5-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole (PubChem CID 58076965) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-pyridin-2-yl-5-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole.

Molecular Properties

Compound Name2-pyridin-2-yl-5-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole
PubChem CID58076965
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name2-pyridin-2-yl-5-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole
SMILESc1ccc(-c2nc3c(o2)CCCC(c2ncccn2)C3)nc1
InChIInChI=1S/C17H16N4O/c1-2-8-18-13(6-1)17-21-14-11-12(5-3-7-15(14)22-17)16-19-9-4-10-20-16/h1-2,4,6,8-10,12H,3,5,7,11H2
InChIKeyNYHXLFMRCWYKIM-UHFFFAOYSA-N
XLogP3.19
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3,5-difluorophenyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole
CID 58076855
5-(3-methylphenyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 58076871
2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid
CID 82294059
2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine
CID 58077170
5-(3-chlorophenyl)-2-pyrimidin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole
CID 58076753
6-(3-fluoro-5-methylphenyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 58076836
2-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)pyridine-3-carbonitrile
CID 66706212
5-[(3-fluoro-5-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 58077087
3-[(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl)methyl]benzonitrile
CID 46932012
2-(3-methyl-1,2-oxazol-5-yl)-5-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 58076930
2-phenyl-6-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 58076819
3-fluoro-5-(2-pyrimidin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl)benzonitrile
CID 58077103

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-yl-5-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole?
The IUPAC name of 2-pyridin-2-yl-5-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole (CID 58076965) is 2-pyridin-2-yl-5-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole.
What is the SMILES notation for 2-pyridin-2-yl-5-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole?
The canonical SMILES for 2-pyridin-2-yl-5-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole is c1ccc(-c2nc3c(o2)CCCC(c2ncccn2)C3)nc1.
What is the InChIKey of 2-pyridin-2-yl-5-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole?
The InChIKey is NYHXLFMRCWYKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c1-2-8-18-13(6-1)17-21-14-11-12(5-3-7-15(14)22-17)16-19-9-4-10-20-16/h1-2,4,6,8-10,12H,3,5,7,11H2.
What are the key properties of 2-pyridin-2-yl-5-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole?
2-pyridin-2-yl-5-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole has a molecular weight of 292.34 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-yl-5-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole is sourced from PubChem (CID 58076965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).