2-(3-methylpiperidin-1-yl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine

C15H24N6O3 — CID 3825663

IUPAC2-(3-methylpiperidin-1-yl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
SMILESCC1CCCN(c2nc(N)c([N+](=O)[O-])c(NCC3CCCO3)n2)C1
InChIInChI=1S/C15H24N6O3/c1-10-4-2-6-20(9-10)15-18-13(16)12(21(22)23)14(19-15)17-8-11-5-3-7-24-11/h10-11H,2-9H2,1H3,(H3,16,17,18,19)
InChIKeyKJDPUVLSGPVBIR-UHFFFAOYSA-N
MW336.40 g/mol
LogP1.79
Rot. Bonds5

About 2-(3-methylpiperidin-1-yl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine

2-(3-methylpiperidin-1-yl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine (PubChem CID 3825663) has the molecular formula C15H24N6O3 and a molecular weight of 336.40 g/mol. Its IUPAC name is 2-(3-methylpiperidin-1-yl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(3-methylpiperidin-1-yl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
PubChem CID3825663
Molecular FormulaC15H24N6O3
Molecular Weight336.40 g/mol
Exact Mass336.19
IUPAC Name2-(3-methylpiperidin-1-yl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
SMILESCC1CCCN(c2nc(N)c([N+](=O)[O-])c(NCC3CCCO3)n2)C1
InChIInChI=1S/C15H24N6O3/c1-10-4-2-6-20(9-10)15-18-13(16)12(21(22)23)14(19-15)17-8-11-5-3-7-24-11/h10-11H,2-9H2,1H3,(H3,16,17,18,19)
InChIKeyKJDPUVLSGPVBIR-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
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-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine
CID 40504136
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
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-[[6-amino-2-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-yl]amino]ethanol
CID 7530370
4-N-cyclohexyl-2-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine
CID 40626875
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-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3618804
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpiperidin-1-yl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine?
The IUPAC name of 2-(3-methylpiperidin-1-yl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine (CID 3825663) is 2-(3-methylpiperidin-1-yl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 2-(3-methylpiperidin-1-yl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 2-(3-methylpiperidin-1-yl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine is CC1CCCN(c2nc(N)c([N+](=O)[O-])c(NCC3CCCO3)n2)C1.
What is the InChIKey of 2-(3-methylpiperidin-1-yl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine?
The InChIKey is KJDPUVLSGPVBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O3/c1-10-4-2-6-20(9-10)15-18-13(16)12(21(22)23)14(19-15)17-8-11-5-3-7-24-11/h10-11H,2-9H2,1H3,(H3,16,17,18,19).
What are the key properties of 2-(3-methylpiperidin-1-yl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine?
2-(3-methylpiperidin-1-yl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine has a molecular weight of 336.40 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpiperidin-1-yl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 3825663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).