4-N-benzyl-2-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-N-ethyl-6-N-methyl-5-nitropyrimidine-2,4,6-triamine

C32H40N6O3Si — CID 21051790

IUPAC4-N-benzyl-2-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-N-ethyl-6-N-methyl-5-nitropyrimidine-2,4,6-triamine
SMILESCCN(Cc1ccccc1)c1nc(NCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)nc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C32H40N6O3Si/c1-6-37(24-25-16-10-7-11-17-25)30-28(38(39)40)29(33-5)35-31(36-30)34-22-23-41-42(32(2,3)4,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h7-21H,6,22-24H2,1-5H3,(H2,33,34,35,36)
InChIKeyFWXRUMPSRXZOLX-UHFFFAOYSA-N
MW584.80 g/mol
LogP5.44
Rot. Bonds13

About 4-N-benzyl-2-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-N-ethyl-6-N-methyl-5-nitropyrimidine-2,4,6-triamine

4-N-benzyl-2-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-N-ethyl-6-N-methyl-5-nitropyrimidine-2,4,6-triamine (PubChem CID 21051790) has the molecular formula C32H40N6O3Si and a molecular weight of 584.80 g/mol. Its IUPAC name is 4-N-benzyl-2-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-N-ethyl-6-N-methyl-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-benzyl-2-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-N-ethyl-6-N-methyl-5-nitropyrimidine-2,4,6-triamine
PubChem CID21051790
Molecular FormulaC32H40N6O3Si
Molecular Weight584.80 g/mol
Exact Mass584.29
IUPAC Name4-N-benzyl-2-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-N-ethyl-6-N-methyl-5-nitropyrimidine-2,4,6-triamine
SMILESCCN(Cc1ccccc1)c1nc(NCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)nc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C32H40N6O3Si/c1-6-37(24-25-16-10-7-11-17-25)30-28(38(39)40)29(33-5)35-31(36-30)34-22-23-41-42(32(2,3)4,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h7-21H,6,22-24H2,1-5H3,(H2,33,34,35,36)
InChIKeyFWXRUMPSRXZOLX-UHFFFAOYSA-N
XLogP5.44
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.80
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-N-benzyl-2-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-N-ethyl-6-N-methyl-5-nitropyrimidine-2,4,6-triamine with MolForge

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Related Compounds

2-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-hydrazinyl-1,3,5-triazine-2,4-diamine
CID 25242687
4-N,4-N-dibenzyl-6-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23488361
tert-butyl-(2-nitroethoxy)-diphenylsilane
CID 14974754
2-[tert-butyl(diphenyl)silyl]oxy-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]ethanamine
CID 11146292
4-N,4-N-dibenzyl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487064
2-[benzyl-[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]acetic acid
CID 67674409
4-N-benzyl-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine
CID 3813019
2-N,2-N-dibenzyl-3-nitroquinoline-2,4-diamine;hydrochloride
CID 140982169
tert-butyl-(2-iodoethoxy)-diphenylsilane
CID 11269862
1-[tert-butyl(diphenyl)silyl]oxy-3-phenylpropan-2-one
CID 91136770
4-N-benzyl-4-N-methyl-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 23477932
N'-[6-(diethylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23488780

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-N-ethyl-6-N-methyl-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-benzyl-2-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-N-ethyl-6-N-methyl-5-nitropyrimidine-2,4,6-triamine (CID 21051790) is 4-N-benzyl-2-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-N-ethyl-6-N-methyl-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-benzyl-2-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-N-ethyl-6-N-methyl-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-benzyl-2-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-N-ethyl-6-N-methyl-5-nitropyrimidine-2,4,6-triamine is CCN(Cc1ccccc1)c1nc(NCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)nc(NC)c1[N+](=O)[O-].
What is the InChIKey of 4-N-benzyl-2-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-N-ethyl-6-N-methyl-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is FWXRUMPSRXZOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O3Si/c1-6-37(24-25-16-10-7-11-17-25)30-28(38(39)40)29(33-5)35-31(36-30)34-22-23-41-42(32(2,3)4,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h7-21H,6,22-24H2,1-5H3,(H2,33,34,35,36).
What are the key properties of 4-N-benzyl-2-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-N-ethyl-6-N-methyl-5-nitropyrimidine-2,4,6-triamine?
4-N-benzyl-2-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-N-ethyl-6-N-methyl-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 584.80 g/mol, XLogP of 5.44, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-N-ethyl-6-N-methyl-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 21051790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).