5-oxo-7-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,3-dihydro-1H-imidazo[1,2-a]pyrimidine-6-carbonitrile

C17H17N5O — CID 135819110

IUPAC5-oxo-7-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,3-dihydro-1H-imidazo[1,2-a]pyrimidine-6-carbonitrile
SMILESN#Cc1c(N2CCc3ccccc3CC2)nc2n(c1=O)CCN2
InChIInChI=1S/C17H17N5O/c18-11-14-15(20-17-19-7-10-22(17)16(14)23)21-8-5-12-3-1-2-4-13(12)6-9-21/h1-4H,5-10H2,(H,19,20)
InChIKeyHEFHAEFYVYBIDW-UHFFFAOYSA-N
MW307.36 g/mol
LogP1.15
Rot. Bonds1

About 5-oxo-7-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,3-dihydro-1H-imidazo[1,2-a]pyrimidine-6-carbonitrile

5-oxo-7-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,3-dihydro-1H-imidazo[1,2-a]pyrimidine-6-carbonitrile (PubChem CID 135819110) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is 5-oxo-7-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,3-dihydro-1H-imidazo[1,2-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name5-oxo-7-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,3-dihydro-1H-imidazo[1,2-a]pyrimidine-6-carbonitrile
PubChem CID135819110
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name5-oxo-7-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,3-dihydro-1H-imidazo[1,2-a]pyrimidine-6-carbonitrile
SMILESN#Cc1c(N2CCc3ccccc3CC2)nc2n(c1=O)CCN2
InChIInChI=1S/C17H17N5O/c18-11-14-15(20-17-19-7-10-22(17)16(14)23)21-8-5-12-3-1-2-4-13(12)6-9-21/h1-4H,5-10H2,(H,19,20)
InChIKeyHEFHAEFYVYBIDW-UHFFFAOYSA-N
XLogP1.15
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,2-bis(2-hydroxyethyl)-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
CID 15888144
2-[ethyl(prop-2-enyl)amino]-6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
CID 22003977
6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(2,2,2-trifluoroethylamino)pyrimidine-5-carbonitrile
CID 22004024
2,4,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one
CID 135577973
6-oxo-1-[3-(2-oxoazepan-1-yl)propyl]-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
CID 22003974
4-ethoxy-2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
CID 22003964
4,6-dimethyl-2-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile
CID 60706426
2-amino-4-ethoxy-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
CID 22004005
1-ethyl-2-[2-(oxan-2-yloxy)ethyl]-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
CID 22003991
2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carbonitrile
CID 17221175
2-(3-hydroxy-N-propylanilino)-6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
CID 91511806
3-methylsulfanyl-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,2,4-triazine-6-carbonitrile
CID 18506776

Frequently Asked Questions

What is the IUPAC name of 5-oxo-7-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,3-dihydro-1H-imidazo[1,2-a]pyrimidine-6-carbonitrile?
The IUPAC name of 5-oxo-7-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,3-dihydro-1H-imidazo[1,2-a]pyrimidine-6-carbonitrile (CID 135819110) is 5-oxo-7-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,3-dihydro-1H-imidazo[1,2-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 5-oxo-7-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,3-dihydro-1H-imidazo[1,2-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 5-oxo-7-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,3-dihydro-1H-imidazo[1,2-a]pyrimidine-6-carbonitrile is N#Cc1c(N2CCc3ccccc3CC2)nc2n(c1=O)CCN2.
What is the InChIKey of 5-oxo-7-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,3-dihydro-1H-imidazo[1,2-a]pyrimidine-6-carbonitrile?
The InChIKey is HEFHAEFYVYBIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O/c18-11-14-15(20-17-19-7-10-22(17)16(14)23)21-8-5-12-3-1-2-4-13(12)6-9-21/h1-4H,5-10H2,(H,19,20).
What are the key properties of 5-oxo-7-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,3-dihydro-1H-imidazo[1,2-a]pyrimidine-6-carbonitrile?
5-oxo-7-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,3-dihydro-1H-imidazo[1,2-a]pyrimidine-6-carbonitrile has a molecular weight of 307.36 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-7-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,3-dihydro-1H-imidazo[1,2-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 135819110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).