methyl 2,6-bis(2-methoxyethylamino)-5-nitropyrimidine-4-carboxylate

C12H19N5O6 — CID 122154365

IUPACmethyl 2,6-bis(2-methoxyethylamino)-5-nitropyrimidine-4-carboxylate
SMILESCOCCNc1nc(NCCOC)c([N+](=O)[O-])c(C(=O)OC)n1
InChIInChI=1S/C12H19N5O6/c1-21-6-4-13-10-9(17(19)20)8(11(18)23-3)15-12(16-10)14-5-7-22-2/h4-7H2,1-3H3,(H2,13,14,15,16)
InChIKeyLKVCBAAJHYJOCE-UHFFFAOYSA-N
MW329.31 g/mol
LogP0.29
Rot. Bonds10

About methyl 2,6-bis(2-methoxyethylamino)-5-nitropyrimidine-4-carboxylate

methyl 2,6-bis(2-methoxyethylamino)-5-nitropyrimidine-4-carboxylate (PubChem CID 122154365) has the molecular formula C12H19N5O6 and a molecular weight of 329.31 g/mol. Its IUPAC name is methyl 2,6-bis(2-methoxyethylamino)-5-nitropyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2,6-bis(2-methoxyethylamino)-5-nitropyrimidine-4-carboxylate
PubChem CID122154365
Molecular FormulaC12H19N5O6
Molecular Weight329.31 g/mol
Exact Mass329.13
IUPAC Namemethyl 2,6-bis(2-methoxyethylamino)-5-nitropyrimidine-4-carboxylate
SMILESCOCCNc1nc(NCCOC)c([N+](=O)[O-])c(C(=O)OC)n1
InChIInChI=1S/C12H19N5O6/c1-21-6-4-13-10-9(17(19)20)8(11(18)23-3)15-12(16-10)14-5-7-22-2/h4-7H2,1-3H3,(H2,13,14,15,16)
InChIKeyLKVCBAAJHYJOCE-UHFFFAOYSA-N
XLogP0.29
TPSA137.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2,6-bis(2-methoxyethylamino)-5-nitropyrimidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-tert-butyl-6-methoxy-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine
CID 82456953
6-methoxy-N-(2-methoxyethyl)-2-(methoxymethyl)-5-nitropyrimidin-4-amine
CID 82457018
4-N-(3,4-dimethylphenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine
CID 3612917
2-N-(2-methoxyethyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 40517568
6-chloro-2-cyclopropyl-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine
CID 82459022
4-N-benzyl-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine
CID 3813019
6-N-butyl-4-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23486771
6-(2,2-dimethylhydrazinyl)-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine
CID 22528115
4-N-[2-(2-methoxyethoxy)ethyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80793151
2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]ethanol
CID 114044118
ethyl 4-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528930
ethyl 3-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22534844

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-bis(2-methoxyethylamino)-5-nitropyrimidine-4-carboxylate?
The IUPAC name of methyl 2,6-bis(2-methoxyethylamino)-5-nitropyrimidine-4-carboxylate (CID 122154365) is methyl 2,6-bis(2-methoxyethylamino)-5-nitropyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2,6-bis(2-methoxyethylamino)-5-nitropyrimidine-4-carboxylate?
The canonical SMILES for methyl 2,6-bis(2-methoxyethylamino)-5-nitropyrimidine-4-carboxylate is COCCNc1nc(NCCOC)c([N+](=O)[O-])c(C(=O)OC)n1.
What is the InChIKey of methyl 2,6-bis(2-methoxyethylamino)-5-nitropyrimidine-4-carboxylate?
The InChIKey is LKVCBAAJHYJOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O6/c1-21-6-4-13-10-9(17(19)20)8(11(18)23-3)15-12(16-10)14-5-7-22-2/h4-7H2,1-3H3,(H2,13,14,15,16).
What are the key properties of methyl 2,6-bis(2-methoxyethylamino)-5-nitropyrimidine-4-carboxylate?
methyl 2,6-bis(2-methoxyethylamino)-5-nitropyrimidine-4-carboxylate has a molecular weight of 329.31 g/mol, XLogP of 0.29, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-bis(2-methoxyethylamino)-5-nitropyrimidine-4-carboxylate is sourced from PubChem (CID 122154365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).