2-[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-5-nitropyrimidin-4-amine

C15H22N6O2 — CID 129378362

IUPAC2-[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-5-nitropyrimidin-4-amine
SMILESNc1nc(N2CCN([C@@H]3C[C@H]4CC[C@H]3C4)CC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C15H22N6O2/c16-14-13(21(22)23)9-17-15(18-14)20-5-3-19(4-6-20)12-8-10-1-2-11(12)7-10/h9-12H,1-8H2,(H2,16,17,18)/t10-,11-,12+/m0/s1
InChIKeyVUSXIOKUFWSOIO-SDDRHHMPSA-N
MW318.38 g/mol
LogP1.28
Rot. Bonds3

About 2-[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-5-nitropyrimidin-4-amine

2-[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-5-nitropyrimidin-4-amine (PubChem CID 129378362) has the molecular formula C15H22N6O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-5-nitropyrimidin-4-amine
PubChem CID129378362
Molecular FormulaC15H22N6O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC Name2-[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-5-nitropyrimidin-4-amine
SMILESNc1nc(N2CCN([C@@H]3C[C@H]4CC[C@H]3C4)CC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C15H22N6O2/c16-14-13(21(22)23)9-17-15(18-14)20-5-3-19(4-6-20)12-8-10-1-2-11(12)7-10/h9-12H,1-8H2,(H2,16,17,18)/t10-,11-,12+/m0/s1
InChIKeyVUSXIOKUFWSOIO-SDDRHHMPSA-N
XLogP1.28
TPSA101.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-nitro-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 47204491
[1-(4-amino-5-nitropyrimidin-2-yl)piperidin-4-yl]methanol
CID 47281088
2-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-5-nitropyridine-3-carboxamide
CID 133344317
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)piperazine
CID 98109734
2-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine
CID 133344447
(2S)-1-(4-amino-5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid
CID 122059846
1-(2-bicyclo[2.2.1]heptanyl)-4-(2-nitrophenyl)sulfonylpiperazine
CID 2902607
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 6359787
2-[4-(4-amino-5-nitropyrimidin-2-yl)piperazin-1-yl]-2-phenylacetamide
CID 60501112
1-(2-bicyclo[2.2.1]heptanyl)-4-[(2-nitrophenyl)methyl]piperazine
CID 2902564
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-nitrophenyl)methyl]piperazine
CID 98134363
N-[1-(4-amino-5-nitropyrimidin-2-yl)piperidin-4-yl]-4-methyl-1,3-thiazol-2-amine
CID 133481384

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-5-nitropyrimidin-4-amine?
The IUPAC name of 2-[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-5-nitropyrimidin-4-amine (CID 129378362) is 2-[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-5-nitropyrimidin-4-amine is Nc1nc(N2CCN([C@@H]3C[C@H]4CC[C@H]3C4)CC2)ncc1[N+](=O)[O-].
What is the InChIKey of 2-[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-5-nitropyrimidin-4-amine?
The InChIKey is VUSXIOKUFWSOIO-SDDRHHMPSA-N. The full InChI is InChI=1S/C15H22N6O2/c16-14-13(21(22)23)9-17-15(18-14)20-5-3-19(4-6-20)12-8-10-1-2-11(12)7-10/h9-12H,1-8H2,(H2,16,17,18)/t10-,11-,12+/m0/s1.
What are the key properties of 2-[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-5-nitropyrimidin-4-amine?
2-[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-5-nitropyrimidin-4-amine has a molecular weight of 318.38 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 129378362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).