N-cyclopropyl-5-nitro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine

C17H19N5O2 — CID 22003868

IUPACN-cyclopropyl-5-nitro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NC2CC2)ncnc1N1CCc2ccccc2CC1
InChIInChI=1S/C17H19N5O2/c23-22(24)15-16(20-14-5-6-14)18-11-19-17(15)21-9-7-12-3-1-2-4-13(12)8-10-21/h1-4,11,14H,5-10H2,(H,18,19,20)
InChIKeyQEYBDOPNYIXIPO-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.56
Rot. Bonds4

About N-cyclopropyl-5-nitro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine

N-cyclopropyl-5-nitro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine (PubChem CID 22003868) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is N-cyclopropyl-5-nitro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-cyclopropyl-5-nitro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine
PubChem CID22003868
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC NameN-cyclopropyl-5-nitro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NC2CC2)ncnc1N1CCc2ccccc2CC1
InChIInChI=1S/C17H19N5O2/c23-22(24)15-16(20-14-5-6-14)18-11-19-17(15)21-9-7-12-3-1-2-4-13(12)8-10-21/h1-4,11,14H,5-10H2,(H,18,19,20)
InChIKeyQEYBDOPNYIXIPO-UHFFFAOYSA-N
XLogP2.56
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

6-(azepan-1-yl)-N-cyclopentyl-5-nitropyrimidin-4-amine
CID 23489844
N-cyclohexyl-6-morpholin-4-yl-5-nitropyrimidin-4-amine
CID 23487672
2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-yl]-1,1-dimethylhydrazine
CID 22528085
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-fluorophenyl)-5-nitropyrimidin-4-amine
CID 22527662
6-[4-(3-chlorophenyl)piperazin-1-yl]-N-cycloheptyl-5-nitropyrimidin-4-amine
CID 23491131
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23484859
6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 23486536
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(5-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 22531609
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethylphenyl)-5-nitropyrimidin-4-amine
CID 23482894
6-(4-methylpiperazin-1-yl)-5-nitro-N-phenylpyrimidin-4-amine
CID 23490122
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine
CID 22526499
4-N-cyclopropyl-5-nitropyrimidine-4,6-diamine
CID 80770430

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-nitro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine?
The IUPAC name of N-cyclopropyl-5-nitro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine (CID 22003868) is N-cyclopropyl-5-nitro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine.
What is the SMILES notation for N-cyclopropyl-5-nitro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine?
The canonical SMILES for N-cyclopropyl-5-nitro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine is O=[N+]([O-])c1c(NC2CC2)ncnc1N1CCc2ccccc2CC1.
What is the InChIKey of N-cyclopropyl-5-nitro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine?
The InChIKey is QEYBDOPNYIXIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2/c23-22(24)15-16(20-14-5-6-14)18-11-19-17(15)21-9-7-12-3-1-2-4-13(12)8-10-21/h1-4,11,14H,5-10H2,(H,18,19,20).
What are the key properties of N-cyclopropyl-5-nitro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine?
N-cyclopropyl-5-nitro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine has a molecular weight of 325.37 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-nitro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 22003868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).