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

C21H23N5O3 — CID 23488361

IUPAC4-N,4-N-dibenzyl-6-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
SMILESCOCCNc1ncnc(N(Cc2ccccc2)Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C21H23N5O3/c1-29-13-12-22-20-19(26(27)28)21(24-16-23-20)25(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3,(H,22,23,24)
InChIKeyVPPZRBJRNCOYQR-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.65
Rot. Bonds10

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

4-N,4-N-dibenzyl-6-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23488361) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 4-N,4-N-dibenzyl-6-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,4-N-dibenzyl-6-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23488361
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name4-N,4-N-dibenzyl-6-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
SMILESCOCCNc1ncnc(N(Cc2ccccc2)Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C21H23N5O3/c1-29-13-12-22-20-19(26(27)28)21(24-16-23-20)25(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3,(H,22,23,24)
InChIKeyVPPZRBJRNCOYQR-UHFFFAOYSA-N
XLogP3.65
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

4-N,4-N-dibenzyl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487064
N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23488376
4-N,4-N-dibenzyl-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23488409
4-N,4-N-dibenzyl-6-N-cycloheptyl-5-nitropyrimidine-4,6-diamine
CID 23488429
4-N,4-N-dibenzyl-6-N-(3-chloro-4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485212
6-(2,2-dimethylhydrazinyl)-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine
CID 22528115
4-N-benzyl-4-N-methyl-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 23477932
4-N,4-N-dibenzyl-5-nitropyrimidine-4,6-diamine
CID 23488261
1-[4-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23488349
6-N-(2-methoxyethyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 22531057
N-(2-methoxyethyl)-6-(2-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22534878
4-N,4-N-dibenzyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 23488332

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dibenzyl-6-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N,4-N-dibenzyl-6-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine (CID 23488361) is 4-N,4-N-dibenzyl-6-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,4-N-dibenzyl-6-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N,4-N-dibenzyl-6-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine is COCCNc1ncnc(N(Cc2ccccc2)Cc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 4-N,4-N-dibenzyl-6-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is VPPZRBJRNCOYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-29-13-12-22-20-19(26(27)28)21(24-16-23-20)25(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3,(H,22,23,24).
What are the key properties of 4-N,4-N-dibenzyl-6-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine?
4-N,4-N-dibenzyl-6-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 393.45 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dibenzyl-6-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23488361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).