5-(4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidine-2-carbonitrile

C21H15N5O — CID 122622037

IUPAC5-(4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidine-2-carbonitrile
SMILESN#Cc1ncc(-c2ccc3nc4n(c3c2)C(c2ccccc2)COC4)cn1
InChIInChI=1S/C21H15N5O/c22-9-20-23-10-16(11-24-20)15-6-7-17-18(8-15)26-19(12-27-13-21(26)25-17)14-4-2-1-3-5-14/h1-8,10-11,19H,12-13H2
InChIKeyMCGSJIZRWGUZHF-UHFFFAOYSA-N
MW353.39 g/mol
LogP3.48
Rot. Bonds2

About 5-(4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidine-2-carbonitrile

5-(4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidine-2-carbonitrile (PubChem CID 122622037) has the molecular formula C21H15N5O and a molecular weight of 353.39 g/mol. Its IUPAC name is 5-(4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-(4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidine-2-carbonitrile
PubChem CID122622037
Molecular FormulaC21H15N5O
Molecular Weight353.39 g/mol
Exact Mass353.13
IUPAC Name5-(4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidine-2-carbonitrile
SMILESN#Cc1ncc(-c2ccc3nc4n(c3c2)C(c2ccccc2)COC4)cn1
InChIInChI=1S/C21H15N5O/c22-9-20-23-10-16(11-24-20)15-6-7-17-18(8-15)26-19(12-27-13-21(26)25-17)14-4-2-1-3-5-14/h1-8,10-11,19H,12-13H2
InChIKeyMCGSJIZRWGUZHF-UHFFFAOYSA-N
XLogP3.48
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-(2-chloropyrimidin-5-yl)-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole
CID 122622131
(4S)-7-(2-morpholin-4-ylpyrimidin-5-yl)-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole
CID 122621753
7-(6-methylsulfonyl-3-pyridinyl)-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole
CID 122622578
7-(5-fluoro-6-methoxy-3-pyridinyl)-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole
CID 122622623
(4S)-7-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrimidin-5-yl]-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole
CID 122622035
(4S)-7-[2-(2-methylmorpholin-4-yl)pyrimidin-5-yl]-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole
CID 122622459
7-(5-methylsulfonyl-3-pyridinyl)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 122622360
N-methyl-4-(1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)benzamide;molecular hydrogen
CID 145171921
(5R)-5-phenyl-2,5,6,8-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-one
CID 170345812
4-(6-methoxy-3-pyridinyl)-15-phenyl-1,8,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene
CID 135285910
5-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile
CID 174343958
4-[[(7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methylamino]methyl]benzonitrile
CID 162798484

Frequently Asked Questions

What is the IUPAC name of 5-(4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidine-2-carbonitrile?
The IUPAC name of 5-(4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidine-2-carbonitrile (CID 122622037) is 5-(4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-(4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidine-2-carbonitrile?
The canonical SMILES for 5-(4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidine-2-carbonitrile is N#Cc1ncc(-c2ccc3nc4n(c3c2)C(c2ccccc2)COC4)cn1.
What is the InChIKey of 5-(4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidine-2-carbonitrile?
The InChIKey is MCGSJIZRWGUZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O/c22-9-20-23-10-16(11-24-20)15-6-7-17-18(8-15)26-19(12-27-13-21(26)25-17)14-4-2-1-3-5-14/h1-8,10-11,19H,12-13H2.
What are the key properties of 5-(4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidine-2-carbonitrile?
5-(4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidine-2-carbonitrile has a molecular weight of 353.39 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidine-2-carbonitrile is sourced from PubChem (CID 122622037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).