(2-amino-5-nitro-3-pyridinyl)-(3,4-dimethylpiperazin-1-yl)methanone

C12H17N5O3 — CID 104589545

IUPAC(2-amino-5-nitro-3-pyridinyl)-(3,4-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2cc([N+](=O)[O-])cnc2N)CCN1C
InChIInChI=1S/C12H17N5O3/c1-8-7-16(4-3-15(8)2)12(18)10-5-9(17(19)20)6-14-11(10)13/h5-6,8H,3-4,7H2,1-2H3,(H2,13,14)
InChIKeySSACQPMEIMAKAC-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.35
Rot. Bonds2

About (2-amino-5-nitro-3-pyridinyl)-(3,4-dimethylpiperazin-1-yl)methanone

(2-amino-5-nitro-3-pyridinyl)-(3,4-dimethylpiperazin-1-yl)methanone (PubChem CID 104589545) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is (2-amino-5-nitro-3-pyridinyl)-(3,4-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-5-nitro-3-pyridinyl)-(3,4-dimethylpiperazin-1-yl)methanone
PubChem CID104589545
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name(2-amino-5-nitro-3-pyridinyl)-(3,4-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2cc([N+](=O)[O-])cnc2N)CCN1C
InChIInChI=1S/C12H17N5O3/c1-8-7-16(4-3-15(8)2)12(18)10-5-9(17(19)20)6-14-11(10)13/h5-6,8H,3-4,7H2,1-2H3,(H2,13,14)
InChIKeySSACQPMEIMAKAC-UHFFFAOYSA-N
XLogP0.35
TPSA105.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.35
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

(2-amino-5-nitro-3-pyridinyl)-(3-methoxypiperidin-1-yl)methanone
CID 104589005
(2-amino-5-nitro-3-pyridinyl)-pyrrolidin-1-ylmethanone
CID 13063489
(2-amino-5-nitro-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 104585562
(2-amino-5-nitro-3-pyridinyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 104599392
(2-methyl-5-nitro-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone
CID 47127870
(4,5-difluoro-2-nitrophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 63634306
4-(2-amino-5-nitropyridine-3-carbonyl)piperazin-2-one
CID 104585508
1-(2-amino-5-nitropyridine-3-carbonyl)-1,4-diazepan-5-one
CID 104589155
4-(2-amino-5-nitropyridine-3-carbonyl)-1,4-diazepan-2-one
CID 104588423
(3-amino-4-pyridinyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 105070123
2-amino-5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)pyridine-3-carboxamide
CID 104589791
(4-amino-2-methylphenyl)-[(3S)-3,4-dimethylpiperazin-1-yl]methanone
CID 172578259

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-nitro-3-pyridinyl)-(3,4-dimethylpiperazin-1-yl)methanone?
The IUPAC name of (2-amino-5-nitro-3-pyridinyl)-(3,4-dimethylpiperazin-1-yl)methanone (CID 104589545) is (2-amino-5-nitro-3-pyridinyl)-(3,4-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-amino-5-nitro-3-pyridinyl)-(3,4-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for (2-amino-5-nitro-3-pyridinyl)-(3,4-dimethylpiperazin-1-yl)methanone is CC1CN(C(=O)c2cc([N+](=O)[O-])cnc2N)CCN1C.
What is the InChIKey of (2-amino-5-nitro-3-pyridinyl)-(3,4-dimethylpiperazin-1-yl)methanone?
The InChIKey is SSACQPMEIMAKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-8-7-16(4-3-15(8)2)12(18)10-5-9(17(19)20)6-14-11(10)13/h5-6,8H,3-4,7H2,1-2H3,(H2,13,14).
What are the key properties of (2-amino-5-nitro-3-pyridinyl)-(3,4-dimethylpiperazin-1-yl)methanone?
(2-amino-5-nitro-3-pyridinyl)-(3,4-dimethylpiperazin-1-yl)methanone has a molecular weight of 279.30 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-nitro-3-pyridinyl)-(3,4-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 104589545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).