4-N,6-N-diethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine

C11H19N5O2 — CID 80773861

IUPAC4-N,6-N-diethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine
SMILESCCCN(CC)c1ncnc(NCC)c1[N+](=O)[O-]
InChIInChI=1S/C11H19N5O2/c1-4-7-15(6-3)11-9(16(17)18)10(12-5-2)13-8-14-11/h8H,4-7H2,1-3H3,(H,12,13,14)
InChIKeyVGYAJYPJUSKDKG-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.05
Rot. Bonds7

About 4-N,6-N-diethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine

4-N,6-N-diethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine (PubChem CID 80773861) has the molecular formula C11H19N5O2 and a molecular weight of 253.31 g/mol. Its IUPAC name is 4-N,6-N-diethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,6-N-diethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine
PubChem CID80773861
Molecular FormulaC11H19N5O2
Molecular Weight253.31 g/mol
Exact Mass253.15
IUPAC Name4-N,6-N-diethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine
SMILESCCCN(CC)c1ncnc(NCC)c1[N+](=O)[O-]
InChIInChI=1S/C11H19N5O2/c1-4-7-15(6-3)11-9(16(17)18)10(12-5-2)13-8-14-11/h8H,4-7H2,1-3H3,(H,12,13,14)
InChIKeyVGYAJYPJUSKDKG-UHFFFAOYSA-N
XLogP2.05
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-6-hydrazinyl-5-nitro-N-propylpyrimidin-4-amine
CID 80943828
4-N-cyclopropyl-6-N-ethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine
CID 80776650
4-N,4-N-dibenzyl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487064
4-N,4-N-diethyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23488750
4-N-ethyl-4-N-(2-methylbutyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80835262
4-N,4-N-diethyl-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23488811
6-N-[(4-chlorophenyl)methyl]-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 23488753
4-N-cyclopentyl-4-N,6-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 80782217
3-[ethyl-(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]propanenitrile
CID 80905442
3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N-methylpropanamide
CID 106918572
N-butyl-6-chloro-N-ethyl-5-nitropyrimidin-4-amine
CID 62101508
4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23484351

Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-diethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 4-N,6-N-diethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine (CID 80773861) is 4-N,6-N-diethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,6-N-diethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N,6-N-diethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine is CCCN(CC)c1ncnc(NCC)c1[N+](=O)[O-].
What is the InChIKey of 4-N,6-N-diethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine?
The InChIKey is VGYAJYPJUSKDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2/c1-4-7-15(6-3)11-9(16(17)18)10(12-5-2)13-8-14-11/h8H,4-7H2,1-3H3,(H,12,13,14).
What are the key properties of 4-N,6-N-diethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine?
4-N,6-N-diethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine has a molecular weight of 253.31 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-diethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 80773861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).