6-N-ethyl-5-nitro-4-N-[2-(oxolan-2-yl)ethyl]pyrimidine-4,6-diamine

C12H19N5O3 — CID 80812756

IUPAC6-N-ethyl-5-nitro-4-N-[2-(oxolan-2-yl)ethyl]pyrimidine-4,6-diamine
SMILESCCNc1ncnc(NCCC2CCCO2)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N5O3/c1-2-13-11-10(17(18)19)12(16-8-15-11)14-6-5-9-4-3-7-20-9/h8-9H,2-7H2,1H3,(H2,13,14,15,16)
InChIKeyUUQZBKLAMAUHMJ-UHFFFAOYSA-N
MW281.32 g/mol
LogP1.80
Rot. Bonds7

About 6-N-ethyl-5-nitro-4-N-[2-(oxolan-2-yl)ethyl]pyrimidine-4,6-diamine

6-N-ethyl-5-nitro-4-N-[2-(oxolan-2-yl)ethyl]pyrimidine-4,6-diamine (PubChem CID 80812756) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 6-N-ethyl-5-nitro-4-N-[2-(oxolan-2-yl)ethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-ethyl-5-nitro-4-N-[2-(oxolan-2-yl)ethyl]pyrimidine-4,6-diamine
PubChem CID80812756
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name6-N-ethyl-5-nitro-4-N-[2-(oxolan-2-yl)ethyl]pyrimidine-4,6-diamine
SMILESCCNc1ncnc(NCCC2CCCO2)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N5O3/c1-2-13-11-10(17(18)19)12(16-8-15-11)14-6-5-9-4-3-7-20-9/h8-9H,2-7H2,1H3,(H2,13,14,15,16)
InChIKeyUUQZBKLAMAUHMJ-UHFFFAOYSA-N
XLogP1.80
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

N-ethyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidin-4-amine
CID 80859792
4-N-(2-cyclopentylethyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 80791882
6-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 23481612
4-N-(4-ethylphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 23481440
5-nitro-4-N-(oxolan-2-ylmethyl)-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 23481474
5-methyl-3-nitro-N-[2-(oxolan-2-yl)ethyl]pyridin-2-amine
CID 66278945
4-N-(3-chloro-4-methylphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 23481451
4-N-(2,4-difluorophenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 23481630
4-N-cyclopentyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487432
5-nitro-6-[2-(oxolan-2-yl)ethylamino]pyridine-3-carboxylic acid
CID 81438043
6-N-ethyl-5-nitro-4-N-(2,2,3,3-tetramethylcyclopropyl)pyrimidine-4,6-diamine
CID 80848846
6-N-ethyl-4-N-(3-ethylpentan-3-yl)-5-nitropyrimidine-4,6-diamine
CID 80841300

Frequently Asked Questions

What is the IUPAC name of 6-N-ethyl-5-nitro-4-N-[2-(oxolan-2-yl)ethyl]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-ethyl-5-nitro-4-N-[2-(oxolan-2-yl)ethyl]pyrimidine-4,6-diamine (CID 80812756) is 6-N-ethyl-5-nitro-4-N-[2-(oxolan-2-yl)ethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-ethyl-5-nitro-4-N-[2-(oxolan-2-yl)ethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-ethyl-5-nitro-4-N-[2-(oxolan-2-yl)ethyl]pyrimidine-4,6-diamine is CCNc1ncnc(NCCC2CCCO2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-ethyl-5-nitro-4-N-[2-(oxolan-2-yl)ethyl]pyrimidine-4,6-diamine?
The InChIKey is UUQZBKLAMAUHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-2-13-11-10(17(18)19)12(16-8-15-11)14-6-5-9-4-3-7-20-9/h8-9H,2-7H2,1H3,(H2,13,14,15,16).
What are the key properties of 6-N-ethyl-5-nitro-4-N-[2-(oxolan-2-yl)ethyl]pyrimidine-4,6-diamine?
6-N-ethyl-5-nitro-4-N-[2-(oxolan-2-yl)ethyl]pyrimidine-4,6-diamine has a molecular weight of 281.32 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-ethyl-5-nitro-4-N-[2-(oxolan-2-yl)ethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 80812756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).