2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine

C16H26N6O3 — CID 40504136

IUPAC2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine
SMILESC[C@H]1C[C@H](C)CN(c2nc(N)c([N+](=O)[O-])c(NC[C@@H]3CCCO3)n2)C1
InChIInChI=1S/C16H26N6O3/c1-10-6-11(2)9-21(8-10)16-19-14(17)13(22(23)24)15(20-16)18-7-12-4-3-5-25-12/h10-12H,3-9H2,1-2H3,(H3,17,18,19,20)/t10-,11-,12-/m0/s1
InChIKeyFFOLEUPIYFJTMB-SRVKXCTJSA-N
MW350.42 g/mol
LogP2.04
Rot. Bonds5

About 2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine

2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine (PubChem CID 40504136) has the molecular formula C16H26N6O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine
PubChem CID40504136
Molecular FormulaC16H26N6O3
Molecular Weight350.42 g/mol
Exact Mass350.21
IUPAC Name2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine
SMILESC[C@H]1C[C@H](C)CN(c2nc(N)c([N+](=O)[O-])c(NC[C@@H]3CCCO3)n2)C1
InChIInChI=1S/C16H26N6O3/c1-10-6-11(2)9-21(8-10)16-19-14(17)13(22(23)24)15(20-16)18-7-12-4-3-5-25-12/h10-12H,3-9H2,1-2H3,(H3,17,18,19,20)/t10-,11-,12-/m0/s1
InChIKeyFFOLEUPIYFJTMB-SRVKXCTJSA-N
XLogP2.04
TPSA119.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.04
H-Bond Donors ≤ 52
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-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine
CID 124762641
2-(3-methylpiperidin-1-yl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 3825663
2-(2,6-dimethylmorpholin-4-yl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 4235932
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine
CID 7461280
5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine
CID 7498947
2-(azepan-1-yl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine
CID 7559911
6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine
CID 124762629
4-N-benzyl-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine
CID 7519661
2-N-cyclohexyl-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 40602805
6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-nitro-2-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine
CID 7530301
2-N-(2-methoxyethyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 40517568
2-[[6-amino-2-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-yl]amino]ethanol
CID 7530370

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine (CID 40504136) is 2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine is C[C@H]1C[C@H](C)CN(c2nc(N)c([N+](=O)[O-])c(NC[C@@H]3CCCO3)n2)C1.
What is the InChIKey of 2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine?
The InChIKey is FFOLEUPIYFJTMB-SRVKXCTJSA-N. The full InChI is InChI=1S/C16H26N6O3/c1-10-6-11(2)9-21(8-10)16-19-14(17)13(22(23)24)15(20-16)18-7-12-4-3-5-25-12/h10-12H,3-9H2,1-2H3,(H3,17,18,19,20)/t10-,11-,12-/m0/s1.
What are the key properties of 2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine?
2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine has a molecular weight of 350.42 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 40504136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).