5-nitro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one

C14H14N4O3 — CID 135819103

IUPAC5-nitro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCc3ccccc3CC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H14N4O3/c19-14-12(18(20)21)13(15-9-16-14)17-7-5-10-3-1-2-4-11(10)6-8-17/h1-4,9H,5-8H2,(H,15,16,19)
InChIKeyQBMRZAWQUSEHEO-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.28
Rot. Bonds2

About 5-nitro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one

5-nitro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one (PubChem CID 135819103) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 5-nitro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-nitro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one
PubChem CID135819103
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name5-nitro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCc3ccccc3CC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H14N4O3/c19-14-12(18(20)21)13(15-9-16-14)17-7-5-10-3-1-2-4-11(10)6-8-17/h1-4,9H,5-8H2,(H,15,16,19)
InChIKeyQBMRZAWQUSEHEO-UHFFFAOYSA-N
XLogP1.28
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-dihydroindol-1-yl)-5-nitro-1H-pyrimidin-6-one
CID 135719368
4-(4-benzylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one
CID 135817338
5-methoxy-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one
CID 137009772
N-cyclopropyl-5-nitro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine
CID 22003868
3-(3-nitro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 22003999
3-(5-nitropyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
CID 141010664
1-(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)-2,3-dihydroindole
CID 23481699
4-(2-ethylpiperidin-1-yl)-5-nitro-1H-pyrimidin-6-one
CID 135817345
2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carbonitrile
CID 133362932
2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-yl]-1,1-dimethylhydrazine
CID 22528085
5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine
CID 23490429
2-(6-chloro-5-nitropyrimidin-4-yl)-1,3-dihydroisoindole
CID 62230339

Frequently Asked Questions

What is the IUPAC name of 5-nitro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-nitro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one (CID 135819103) is 5-nitro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-nitro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-nitro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCc3ccccc3CC2)c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one?
The InChIKey is QBMRZAWQUSEHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c19-14-12(18(20)21)13(15-9-16-14)17-7-5-10-3-1-2-4-11(10)6-8-17/h1-4,9H,5-8H2,(H,15,16,19).
What are the key properties of 5-nitro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one?
5-nitro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one has a molecular weight of 286.29 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135819103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).