4-N,4-N-bis(2-methoxyethyl)-6-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine

C12H21N5O4 — CID 23488871

IUPAC4-N,4-N-bis(2-methoxyethyl)-6-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
SMILESCOCCN(CCOC)c1ncnc(N(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H21N5O4/c1-15(2)11-10(17(18)19)12(14-9-13-11)16(5-7-20-3)6-8-21-4/h9H,5-8H2,1-4H3
InChIKeyKAJVPRXTGRFGBR-UHFFFAOYSA-N
MW299.33 g/mol
LogP0.55
Rot. Bonds9

About 4-N,4-N-bis(2-methoxyethyl)-6-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine

4-N,4-N-bis(2-methoxyethyl)-6-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine (PubChem CID 23488871) has the molecular formula C12H21N5O4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-N,4-N-bis(2-methoxyethyl)-6-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,4-N-bis(2-methoxyethyl)-6-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
PubChem CID23488871
Molecular FormulaC12H21N5O4
Molecular Weight299.33 g/mol
Exact Mass299.16
IUPAC Name4-N,4-N-bis(2-methoxyethyl)-6-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
SMILESCOCCN(CCOC)c1ncnc(N(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H21N5O4/c1-15(2)11-10(17(18)19)12(14-9-13-11)16(5-7-20-3)6-8-21-4/h9H,5-8H2,1-4H3
InChIKeyKAJVPRXTGRFGBR-UHFFFAOYSA-N
XLogP0.55
TPSA93.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.55
H-Bond Donors ≤ 50
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'}

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Related Compounds

6-N,6-N-bis(2-methoxyethyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
CID 23492928
6-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 55035765
4-N,4-N-bis(2-methoxyethyl)-6-N-methyl-6-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine
CID 23493746
6-N-(4-chlorophenyl)-4-N,4-N-bis(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23493662
6-N-(2-ethylphenyl)-4-N,4-N-bis(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23482627
N-[4-[[6-[bis(2-methoxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23493727
6-N-butyl-6-N-methyl-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
CID 23491699
4-N,4-N-dibenzyl-6-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23488361
4-N-(2-methoxyethyl)-5-nitro-4-N-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 82942896
3-[2-cyanoethyl-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile
CID 23493458
4-N-[2-(dimethylamino)ethyl]-5-nitro-4-N-propylpyrimidine-4,6-diamine
CID 80815798
6-(2,2-dimethylhydrazinyl)-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine
CID 22528115

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-bis(2-methoxyethyl)-6-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N,4-N-bis(2-methoxyethyl)-6-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine (CID 23488871) is 4-N,4-N-bis(2-methoxyethyl)-6-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,4-N-bis(2-methoxyethyl)-6-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N,4-N-bis(2-methoxyethyl)-6-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine is COCCN(CCOC)c1ncnc(N(C)C)c1[N+](=O)[O-].
What is the InChIKey of 4-N,4-N-bis(2-methoxyethyl)-6-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is KAJVPRXTGRFGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O4/c1-15(2)11-10(17(18)19)12(14-9-13-11)16(5-7-20-3)6-8-21-4/h9H,5-8H2,1-4H3.
What are the key properties of 4-N,4-N-bis(2-methoxyethyl)-6-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine?
4-N,4-N-bis(2-methoxyethyl)-6-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 299.33 g/mol, XLogP of 0.55, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-bis(2-methoxyethyl)-6-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23488871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).