2-N-cyclohexyl-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine

C15H24N6O3 — CID 40602805

IUPAC2-N-cyclohexyl-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
SMILESNc1nc(NC2CCCCC2)nc(NC[C@@H]2CCCO2)c1[N+](=O)[O-]
InChIInChI=1S/C15H24N6O3/c16-13-12(21(22)23)14(17-9-11-7-4-8-24-11)20-15(19-13)18-10-5-2-1-3-6-10/h10-11H,1-9H2,(H4,16,17,18,19,20)/t11-/m0/s1
InChIKeyUYSGBIHZRWFTAF-NSHDSACASA-N
MW336.40 g/mol
LogP2.30
Rot. Bonds6

About 2-N-cyclohexyl-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine

2-N-cyclohexyl-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine (PubChem CID 40602805) has the molecular formula C15H24N6O3 and a molecular weight of 336.40 g/mol. Its IUPAC name is 2-N-cyclohexyl-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-cyclohexyl-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
PubChem CID40602805
Molecular FormulaC15H24N6O3
Molecular Weight336.40 g/mol
Exact Mass336.19
IUPAC Name2-N-cyclohexyl-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
SMILESNc1nc(NC2CCCCC2)nc(NC[C@@H]2CCCO2)c1[N+](=O)[O-]
InChIInChI=1S/C15H24N6O3/c16-13-12(21(22)23)14(17-9-11-7-4-8-24-11)20-15(19-13)18-10-5-2-1-3-6-10/h10-11H,1-9H2,(H4,16,17,18,19,20)/t11-/m0/s1
InChIKeyUYSGBIHZRWFTAF-NSHDSACASA-N
XLogP2.30
TPSA128.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.30
H-Bond Donors ≤ 53
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-N-cyclohexyl-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine with MolForge

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Launch Full Analysis

Related Compounds

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
4-N-cyclohexyl-6-methyl-5-nitro-2-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine
CID 51894223
2-(azepan-1-yl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine
CID 7559911
5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine
CID 7498947
2-N-(2-fluorophenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 41035169
2-N-(3-methylphenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 7463061
2-N-(3-methylphenyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine
CID 3820235
4-N-(4-fluorophenyl)-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 7509536
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

Frequently Asked Questions

What is the IUPAC name of 2-N-cyclohexyl-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-cyclohexyl-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine (CID 40602805) is 2-N-cyclohexyl-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-cyclohexyl-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-cyclohexyl-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine is Nc1nc(NC2CCCCC2)nc(NC[C@@H]2CCCO2)c1[N+](=O)[O-].
What is the InChIKey of 2-N-cyclohexyl-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine?
The InChIKey is UYSGBIHZRWFTAF-NSHDSACASA-N. The full InChI is InChI=1S/C15H24N6O3/c16-13-12(21(22)23)14(17-9-11-7-4-8-24-11)20-15(19-13)18-10-5-2-1-3-6-10/h10-11H,1-9H2,(H4,16,17,18,19,20)/t11-/m0/s1.
What are the key properties of 2-N-cyclohexyl-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine?
2-N-cyclohexyl-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine has a molecular weight of 336.40 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclohexyl-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine is sourced from PubChem (CID 40602805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).