2-chloro-5-nitro-N-[(1R)-1-(1,3,4-oxadiazol-2-yl)propyl]pyrimidin-4-amine

C9H9ClN6O3 — CID 88591730

IUPAC2-chloro-5-nitro-N-[(1R)-1-(1,3,4-oxadiazol-2-yl)propyl]pyrimidin-4-amine
SMILESCC[C@@H](Nc1nc(Cl)ncc1[N+](=O)[O-])c1nnco1
InChIInChI=1S/C9H9ClN6O3/c1-2-5(8-15-12-4-19-8)13-7-6(16(17)18)3-11-9(10)14-7/h3-5H,2H2,1H3,(H,11,13,14)/t5-/m1/s1
InChIKeyCFIPYWFAHYLKAR-RXMQYKEDSA-N
MW284.66 g/mol
LogP1.98
Rot. Bonds5

About 2-chloro-5-nitro-N-[(1R)-1-(1,3,4-oxadiazol-2-yl)propyl]pyrimidin-4-amine

2-chloro-5-nitro-N-[(1R)-1-(1,3,4-oxadiazol-2-yl)propyl]pyrimidin-4-amine (PubChem CID 88591730) has the molecular formula C9H9ClN6O3 and a molecular weight of 284.66 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-[(1R)-1-(1,3,4-oxadiazol-2-yl)propyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-5-nitro-N-[(1R)-1-(1,3,4-oxadiazol-2-yl)propyl]pyrimidin-4-amine
PubChem CID88591730
Molecular FormulaC9H9ClN6O3
Molecular Weight284.66 g/mol
Exact Mass284.04
IUPAC Name2-chloro-5-nitro-N-[(1R)-1-(1,3,4-oxadiazol-2-yl)propyl]pyrimidin-4-amine
SMILESCC[C@@H](Nc1nc(Cl)ncc1[N+](=O)[O-])c1nnco1
InChIInChI=1S/C9H9ClN6O3/c1-2-5(8-15-12-4-19-8)13-7-6(16(17)18)3-11-9(10)14-7/h3-5H,2H2,1H3,(H,11,13,14)/t5-/m1/s1
InChIKeyCFIPYWFAHYLKAR-RXMQYKEDSA-N
XLogP1.98
TPSA119.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.66
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-chloro-N-cyclopentyl-5-nitro-N-[(1R)-1-(1,3,4-oxadiazol-2-yl)propyl]pyrimidin-4-amine
CID 86667882
2-chloro-5-nitro-N-pent-4-yn-2-ylpyrimidin-4-amine
CID 106196060
2-chloro-N-methyl-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine
CID 158883695
2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-nitropyrimidin-4-amine
CID 106303932
(2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-(4-fluorophenyl)ethanol
CID 86630702
2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-N,N-dimethylpropanamide
CID 114043204
dimethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)amino]pentanedioate
CID 121352108
3-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanamide
CID 106279542
2-chloro-N-(1,3-dimethylpyrazol-4-yl)-5-nitropyrimidin-4-amine
CID 114043451
2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine
CID 86691694
2-chloro-N-[(2-methylcyclohexyl)methyl]-5-nitropyrimidin-4-amine
CID 114043241
ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propanoate
CID 114043263

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-[(1R)-1-(1,3,4-oxadiazol-2-yl)propyl]pyrimidin-4-amine?
The IUPAC name of 2-chloro-5-nitro-N-[(1R)-1-(1,3,4-oxadiazol-2-yl)propyl]pyrimidin-4-amine (CID 88591730) is 2-chloro-5-nitro-N-[(1R)-1-(1,3,4-oxadiazol-2-yl)propyl]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-5-nitro-N-[(1R)-1-(1,3,4-oxadiazol-2-yl)propyl]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-5-nitro-N-[(1R)-1-(1,3,4-oxadiazol-2-yl)propyl]pyrimidin-4-amine is CC[C@@H](Nc1nc(Cl)ncc1[N+](=O)[O-])c1nnco1.
What is the InChIKey of 2-chloro-5-nitro-N-[(1R)-1-(1,3,4-oxadiazol-2-yl)propyl]pyrimidin-4-amine?
The InChIKey is CFIPYWFAHYLKAR-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H9ClN6O3/c1-2-5(8-15-12-4-19-8)13-7-6(16(17)18)3-11-9(10)14-7/h3-5H,2H2,1H3,(H,11,13,14)/t5-/m1/s1.
What are the key properties of 2-chloro-5-nitro-N-[(1R)-1-(1,3,4-oxadiazol-2-yl)propyl]pyrimidin-4-amine?
2-chloro-5-nitro-N-[(1R)-1-(1,3,4-oxadiazol-2-yl)propyl]pyrimidin-4-amine has a molecular weight of 284.66 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-[(1R)-1-(1,3,4-oxadiazol-2-yl)propyl]pyrimidin-4-amine is sourced from PubChem (CID 88591730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).