2-[2-[[4-amino-5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]ethoxy]ethanol

C13H22N6O5 — CID 4919047

IUPAC2-[2-[[4-amino-5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]ethoxy]ethanol
SMILESNc1nc(NCCOCCO)nc(NCC2CCCO2)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N6O5/c14-11-10(19(21)22)12(16-8-9-2-1-5-24-9)18-13(17-11)15-3-6-23-7-4-20/h9,20H,1-8H2,(H4,14,15,16,17,18)
InChIKeyJGKGFSBPVWJYGU-UHFFFAOYSA-N
MW342.36 g/mol
LogP-0.02
Rot. Bonds10

About 2-[2-[[4-amino-5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]ethoxy]ethanol

2-[2-[[4-amino-5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]ethoxy]ethanol (PubChem CID 4919047) has the molecular formula C13H22N6O5 and a molecular weight of 342.36 g/mol. Its IUPAC name is 2-[2-[[4-amino-5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[4-amino-5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]ethoxy]ethanol
PubChem CID4919047
Molecular FormulaC13H22N6O5
Molecular Weight342.36 g/mol
Exact Mass342.17
IUPAC Name2-[2-[[4-amino-5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]ethoxy]ethanol
SMILESNc1nc(NCCOCCO)nc(NCC2CCCO2)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N6O5/c14-11-10(19(21)22)12(16-8-9-2-1-5-24-9)18-13(17-11)15-3-6-23-7-4-20/h9,20H,1-8H2,(H4,14,15,16,17,18)
InChIKeyJGKGFSBPVWJYGU-UHFFFAOYSA-N
XLogP-0.02
TPSA157.69 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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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Related Compounds

Clitocine
CID 129111
N-Methyl-5-nitro-N'-(tetrahydro-furan-2-ylmethyl)-pyrimidine-2,4,6-triamine
CID 3290758
2-(2-((4-Amino-6-(azepan-1-yl)-5-nitropyrimidin-2-yl)amino)ethoxy)ethanol
CID 3573667
2-N,2-N-dimethyl-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine
CID 3622726
2-[2-[[4-Amino-6-(cyclohexylamino)-5-nitropyrimidin-2-yl]amino]ethoxy]ethanol
CID 3728131
2-N-(3-methoxypropyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine
CID 4019101
(2R,3S,4R,5R)-2-Aminomethyl-5-(6-amino-5-nitro-pyrimidin-4-ylamino)-tetrahydro-furan-3,4-diol
CID 9795869
6-Amino-5-nitro-4-imino-b-D-ribofuranosylpyrimidine
CID 11644921
2-N-(2-methoxyethyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine
CID 3285937
2-[[4-Amino-5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]ethanol
CID 3693773
2-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine
CID 3779078
(2R,3R,4S,5R)-2-(6-Amino-5-nitro-pyrimidin-4-ylamino)-5-methyl-tetrahydro-furan-3,4-diol
CID 10378472

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-amino-5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]ethoxy]ethanol?
The IUPAC name of 2-[2-[[4-amino-5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]ethoxy]ethanol (CID 4919047) is 2-[2-[[4-amino-5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[[4-amino-5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[[4-amino-5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]ethoxy]ethanol is Nc1nc(NCCOCCO)nc(NCC2CCCO2)c1[N+](=O)[O-].
What is the InChIKey of 2-[2-[[4-amino-5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]ethoxy]ethanol?
The InChIKey is JGKGFSBPVWJYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O5/c14-11-10(19(21)22)12(16-8-9-2-1-5-24-9)18-13(17-11)15-3-6-23-7-4-20/h9,20H,1-8H2,(H4,14,15,16,17,18).
What are the key properties of 2-[2-[[4-amino-5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]ethoxy]ethanol?
2-[2-[[4-amino-5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]ethoxy]ethanol has a molecular weight of 342.36 g/mol, XLogP of -0.02, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-amino-5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]ethoxy]ethanol is sourced from PubChem (CID 4919047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).