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

C13H22N6O4 — CID 4019101

IUPAC2-N-(3-methoxypropyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine
SMILESCOCCCNc1nc(N)c([N+](=O)[O-])c(NCC2CCCO2)n1
InChIInChI=1S/C13H22N6O4/c1-22-6-3-5-15-13-17-11(14)10(19(20)21)12(18-13)16-8-9-4-2-7-23-9/h9H,2-8H2,1H3,(H4,14,15,16,17,18)
InChIKeyLWIFXZQVDGGALR-UHFFFAOYSA-N
MW326.36 g/mol
LogP1.01
Rot. Bonds9

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

2-N-(3-methoxypropyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine (PubChem CID 4019101) has the molecular formula C13H22N6O4 and a molecular weight of 326.36 g/mol. Its IUPAC name is 2-N-(3-methoxypropyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(3-methoxypropyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine
PubChem CID4019101
Molecular FormulaC13H22N6O4
Molecular Weight326.36 g/mol
Exact Mass326.17
IUPAC Name2-N-(3-methoxypropyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine
SMILESCOCCCNc1nc(N)c([N+](=O)[O-])c(NCC2CCCO2)n1
InChIInChI=1S/C13H22N6O4/c1-22-6-3-5-15-13-17-11(14)10(19(20)21)12(18-13)16-8-9-4-2-7-23-9/h9H,2-8H2,1H3,(H4,14,15,16,17,18)
InChIKeyLWIFXZQVDGGALR-UHFFFAOYSA-N
XLogP1.01
TPSA137.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methoxypropyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-(3-methoxypropyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine (CID 4019101) is 2-N-(3-methoxypropyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-(3-methoxypropyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-(3-methoxypropyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine is COCCCNc1nc(N)c([N+](=O)[O-])c(NCC2CCCO2)n1.
What is the InChIKey of 2-N-(3-methoxypropyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine?
The InChIKey is LWIFXZQVDGGALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O4/c1-22-6-3-5-15-13-17-11(14)10(19(20)21)12(18-13)16-8-9-4-2-7-23-9/h9H,2-8H2,1H3,(H4,14,15,16,17,18).
What are the key properties of 2-N-(3-methoxypropyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine?
2-N-(3-methoxypropyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine has a molecular weight of 326.36 g/mol, XLogP of 1.01, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-methoxypropyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 4019101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).