4-N,4-N-bis(2-methoxyethyl)-6-N-methyl-6-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine

C17H30N6O4 — CID 23493746

IUPAC4-N,4-N-bis(2-methoxyethyl)-6-N-methyl-6-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine
SMILESCOCCN(CCOC)c1ncnc(N(C)C2CCN(C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C17H30N6O4/c1-20-7-5-14(6-8-20)21(2)16-15(23(24)25)17(19-13-18-16)22(9-11-26-3)10-12-27-4/h13-14H,5-12H2,1-4H3
InChIKeyRUMKMCWJFWSRJX-UHFFFAOYSA-N
MW382.47 g/mol
LogP1.01
Rot. Bonds10

About 4-N,4-N-bis(2-methoxyethyl)-6-N-methyl-6-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine

4-N,4-N-bis(2-methoxyethyl)-6-N-methyl-6-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23493746) has the molecular formula C17H30N6O4 and a molecular weight of 382.47 g/mol. Its IUPAC name is 4-N,4-N-bis(2-methoxyethyl)-6-N-methyl-6-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,4-N-bis(2-methoxyethyl)-6-N-methyl-6-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine
PubChem CID23493746
Molecular FormulaC17H30N6O4
Molecular Weight382.47 g/mol
Exact Mass382.23
IUPAC Name4-N,4-N-bis(2-methoxyethyl)-6-N-methyl-6-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine
SMILESCOCCN(CCOC)c1ncnc(N(C)C2CCN(C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C17H30N6O4/c1-20-7-5-14(6-8-20)21(2)16-15(23(24)25)17(19-13-18-16)22(9-11-26-3)10-12-27-4/h13-14H,5-12H2,1-4H3
InChIKeyRUMKMCWJFWSRJX-UHFFFAOYSA-N
XLogP1.01
TPSA97.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-methoxyethyl)-6-N-methyl-6-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine with MolForge

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Related Compounds

4-N,4-N-bis(2-methoxyethyl)-6-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
CID 23488871
6-N,6-N-bis(2-methoxyethyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
CID 23492928
N-methyl-N-(1-methylpiperidin-4-yl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489477
6-N-(3,5-dimethylphenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine
CID 23479545
6-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 55035765
N-methyl-N-(1-methylpiperidin-4-yl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492021
4-N-(1-ethylpiperidin-4-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80821259
N-[4-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538130
6-N-(2,4-difluorophenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine
CID 22538671
N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22536366
4-methyl-N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]benzenesulfonohydrazide
CID 22536936
N-cyclopropyl-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine
CID 80944111

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-bis(2-methoxyethyl)-6-N-methyl-6-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N,4-N-bis(2-methoxyethyl)-6-N-methyl-6-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine (CID 23493746) is 4-N,4-N-bis(2-methoxyethyl)-6-N-methyl-6-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,4-N-bis(2-methoxyethyl)-6-N-methyl-6-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N,4-N-bis(2-methoxyethyl)-6-N-methyl-6-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine is COCCN(CCOC)c1ncnc(N(C)C2CCN(C)CC2)c1[N+](=O)[O-].
What is the InChIKey of 4-N,4-N-bis(2-methoxyethyl)-6-N-methyl-6-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is RUMKMCWJFWSRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O4/c1-20-7-5-14(6-8-20)21(2)16-15(23(24)25)17(19-13-18-16)22(9-11-26-3)10-12-27-4/h13-14H,5-12H2,1-4H3.
What are the key properties of 4-N,4-N-bis(2-methoxyethyl)-6-N-methyl-6-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine?
4-N,4-N-bis(2-methoxyethyl)-6-N-methyl-6-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 382.47 g/mol, XLogP of 1.01, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-bis(2-methoxyethyl)-6-N-methyl-6-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23493746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).