2-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine

C14H24N6O3 — CID 3779078

IUPAC2-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine
SMILESCC(C)CCNc1nc(N)c([N+](=O)[O-])c(NCC2CCCO2)n1
InChIInChI=1S/C14H24N6O3/c1-9(2)5-6-16-14-18-12(15)11(20(21)22)13(19-14)17-8-10-4-3-7-23-10/h9-10H,3-8H2,1-2H3,(H4,15,16,17,18,19)
InChIKeyWSOOMQTXBYIEGX-UHFFFAOYSA-N
MW324.39 g/mol
LogP2.02
Rot. Bonds8

About 2-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine

2-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine (PubChem CID 3779078) has the molecular formula C14H24N6O3 and a molecular weight of 324.39 g/mol. Its IUPAC name is 2-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine
PubChem CID3779078
Molecular FormulaC14H24N6O3
Molecular Weight324.39 g/mol
Exact Mass324.19
IUPAC Name2-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine
SMILESCC(C)CCNc1nc(N)c([N+](=O)[O-])c(NCC2CCCO2)n1
InChIInChI=1S/C14H24N6O3/c1-9(2)5-6-16-14-18-12(15)11(20(21)22)13(19-14)17-8-10-4-3-7-23-10/h9-10H,3-8H2,1-2H3,(H4,15,16,17,18,19)
InChIKeyWSOOMQTXBYIEGX-UHFFFAOYSA-N
XLogP2.02
TPSA128.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 52.02
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-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine (CID 3779078) is 2-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine is CC(C)CCNc1nc(N)c([N+](=O)[O-])c(NCC2CCCO2)n1.
What is the InChIKey of 2-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine?
The InChIKey is WSOOMQTXBYIEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O3/c1-9(2)5-6-16-14-18-12(15)11(20(21)22)13(19-14)17-8-10-4-3-7-23-10/h9-10H,3-8H2,1-2H3,(H4,15,16,17,18,19).
What are the key properties of 2-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine?
2-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine has a molecular weight of 324.39 g/mol, XLogP of 2.02, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 3779078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).