2-(azepan-1-yl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine

C15H24N6O3 — CID 7559911

IUPAC2-(azepan-1-yl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine
SMILESNc1nc(N2CCCCCC2)nc(NC[C@H]2CCCO2)c1[N+](=O)[O-]
InChIInChI=1S/C15H24N6O3/c16-13-12(21(22)23)14(17-10-11-6-5-9-24-11)19-15(18-13)20-7-3-1-2-4-8-20/h11H,1-10H2,(H3,16,17,18,19)/t11-/m1/s1
InChIKeyRIIPXBUBYFOCEG-LLVKDONJSA-N
MW336.40 g/mol
LogP1.94
Rot. Bonds5

About 2-(azepan-1-yl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine

2-(azepan-1-yl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine (PubChem CID 7559911) has the molecular formula C15H24N6O3 and a molecular weight of 336.40 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine
PubChem CID7559911
Molecular FormulaC15H24N6O3
Molecular Weight336.40 g/mol
Exact Mass336.19
IUPAC Name2-(azepan-1-yl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine
SMILESNc1nc(N2CCCCCC2)nc(NC[C@H]2CCCO2)c1[N+](=O)[O-]
InChIInChI=1S/C15H24N6O3/c16-13-12(21(22)23)14(17-10-11-6-5-9-24-11)19-15(18-13)20-7-3-1-2-4-8-20/h11H,1-10H2,(H3,16,17,18,19)/t11-/m1/s1
InChIKeyRIIPXBUBYFOCEG-LLVKDONJSA-N
XLogP1.94
TPSA119.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 51.94
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'}

Analyze 2-(azepan-1-yl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine with MolForge

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Related Compounds

5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine
CID 7498947
2-(3-methylpiperidin-1-yl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 3825663
2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine
CID 124762641
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
2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine
CID 40504136
2-N-cyclohexyl-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 40602805
4-N-cyclohexyl-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine
CID 3807592
4-N-cyclohexyl-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 40504069
2-N-(2-methoxyethyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 40517568
6-(4-methylpiperazin-1-yl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 3302784
2-N-(2-fluorophenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 41035169

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-(azepan-1-yl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine (CID 7559911) is 2-(azepan-1-yl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-(azepan-1-yl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-(azepan-1-yl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine is Nc1nc(N2CCCCCC2)nc(NC[C@H]2CCCO2)c1[N+](=O)[O-].
What is the InChIKey of 2-(azepan-1-yl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine?
The InChIKey is RIIPXBUBYFOCEG-LLVKDONJSA-N. The full InChI is InChI=1S/C15H24N6O3/c16-13-12(21(22)23)14(17-10-11-6-5-9-24-11)19-15(18-13)20-7-3-1-2-4-8-20/h11H,1-10H2,(H3,16,17,18,19)/t11-/m1/s1.
What are the key properties of 2-(azepan-1-yl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine?
2-(azepan-1-yl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine has a molecular weight of 336.40 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 7559911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).