4-N,4-N-bis(2-methylpropyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine

C18H32N6O3 — CID 23493066

IUPAC4-N,4-N-bis(2-methylpropyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
SMILESCC(C)CN(CC(C)C)c1ncnc(NCCN2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H32N6O3/c1-14(2)11-23(12-15(3)4)18-16(24(25)26)17(20-13-21-18)19-5-6-22-7-9-27-10-8-22/h13-15H,5-12H2,1-4H3,(H,19,20,21)
InChIKeyMARMDBIXRHHAQM-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.25
Rot. Bonds10

About 4-N,4-N-bis(2-methylpropyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine

4-N,4-N-bis(2-methylpropyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23493066) has the molecular formula C18H32N6O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 4-N,4-N-bis(2-methylpropyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,4-N-bis(2-methylpropyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23493066
Molecular FormulaC18H32N6O3
Molecular Weight380.49 g/mol
Exact Mass380.25
IUPAC Name4-N,4-N-bis(2-methylpropyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
SMILESCC(C)CN(CC(C)C)c1ncnc(NCCN2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H32N6O3/c1-14(2)11-23(12-15(3)4)18-16(24(25)26)17(20-13-21-18)19-5-6-22-7-9-27-10-8-22/h13-15H,5-12H2,1-4H3,(H,19,20,21)
InChIKeyMARMDBIXRHHAQM-UHFFFAOYSA-N
XLogP2.25
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.25
H-Bond Donors ≤ 51
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'}

Analyze 4-N,4-N-bis(2-methylpropyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine with MolForge

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Related Compounds

4-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 2959291
6-(2-tert-butylhydrazinyl)-N-(2-morpholin-4-ylethyl)-5-nitropyrimidin-4-amine
CID 22537557
6-N-(3-methoxypropyl)-4-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22526593
4-N-ethyl-6-N-(2-morpholin-4-ylethyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23484525
4-N-[(4-chlorophenyl)methyl]-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22534952
4-N-cycloheptyl-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22538765
4-methyl-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine
CID 24903164
4-N-(5-chloro-2-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 23486009
6-hydrazinyl-N,N-bis(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 23493001
5-nitro-4-N,6-N-bis(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine
CID 11959076
4-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22533352
N-(2-morpholin-4-ylethyl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 22526884

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-bis(2-methylpropyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N,4-N-bis(2-methylpropyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine (CID 23493066) is 4-N,4-N-bis(2-methylpropyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,4-N-bis(2-methylpropyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N,4-N-bis(2-methylpropyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine is CC(C)CN(CC(C)C)c1ncnc(NCCN2CCOCC2)c1[N+](=O)[O-].
What is the InChIKey of 4-N,4-N-bis(2-methylpropyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is MARMDBIXRHHAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O3/c1-14(2)11-23(12-15(3)4)18-16(24(25)26)17(20-13-21-18)19-5-6-22-7-9-27-10-8-22/h13-15H,5-12H2,1-4H3,(H,19,20,21).
What are the key properties of 4-N,4-N-bis(2-methylpropyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine?
4-N,4-N-bis(2-methylpropyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 380.49 g/mol, XLogP of 2.25, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-bis(2-methylpropyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23493066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).