2-N-methyl-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine

C10H16N6O3 — CID 3290758

IUPAC2-N-methyl-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine
SMILESCNc1nc(N)c([N+](=O)[O-])c(NCC2CCCO2)n1
InChIInChI=1S/C10H16N6O3/c1-12-10-14-8(11)7(16(17)18)9(15-10)13-5-6-3-2-4-19-6/h6H,2-5H2,1H3,(H4,11,12,13,14,15)
InChIKeyLUHRSSHEUUPCLF-UHFFFAOYSA-N
MW268.28 g/mol
LogP0.60
Rot. Bonds5

About 2-N-methyl-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine

2-N-methyl-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine (PubChem CID 3290758) has the molecular formula C10H16N6O3 and a molecular weight of 268.28 g/mol. Its IUPAC name is 2-N-methyl-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-methyl-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine
PubChem CID3290758
Molecular FormulaC10H16N6O3
Molecular Weight268.28 g/mol
Exact Mass268.13
IUPAC Name2-N-methyl-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine
SMILESCNc1nc(N)c([N+](=O)[O-])c(NCC2CCCO2)n1
InChIInChI=1S/C10H16N6O3/c1-12-10-14-8(11)7(16(17)18)9(15-10)13-5-6-3-2-4-19-6/h6H,2-5H2,1H3,(H4,11,12,13,14,15)
InChIKeyLUHRSSHEUUPCLF-UHFFFAOYSA-N
XLogP0.60
TPSA128.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 50.60
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-methyl-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine (CID 3290758) is 2-N-methyl-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-methyl-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-methyl-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine is CNc1nc(N)c([N+](=O)[O-])c(NCC2CCCO2)n1.
What is the InChIKey of 2-N-methyl-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine?
The InChIKey is LUHRSSHEUUPCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6O3/c1-12-10-14-8(11)7(16(17)18)9(15-10)13-5-6-3-2-4-19-6/h6H,2-5H2,1H3,(H4,11,12,13,14,15).
What are the key properties of 2-N-methyl-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine?
2-N-methyl-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine has a molecular weight of 268.28 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 3290758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).