4-N-benzyl-6-N,6-N-diethyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine

C20H22N6O2 — CID 23488803

IUPAC4-N-benzyl-6-N,6-N-diethyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
SMILESCCN(CC)c1ncnc(N(Cc2ccccc2)c2ccccn2)c1[N+](=O)[O-]
InChIInChI=1S/C20H22N6O2/c1-3-24(4-2)19-18(26(27)28)20(23-15-22-19)25(17-12-8-9-13-21-17)14-16-10-6-5-7-11-16/h5-13,15H,3-4,14H2,1-2H3
InChIKeyRJLTWSXNGCFJHT-UHFFFAOYSA-N
MW378.44 g/mol
LogP3.96
Rot. Bonds8

About 4-N-benzyl-6-N,6-N-diethyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine

4-N-benzyl-6-N,6-N-diethyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine (PubChem CID 23488803) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 4-N-benzyl-6-N,6-N-diethyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-benzyl-6-N,6-N-diethyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
PubChem CID23488803
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name4-N-benzyl-6-N,6-N-diethyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
SMILESCCN(CC)c1ncnc(N(Cc2ccccc2)c2ccccn2)c1[N+](=O)[O-]
InChIInChI=1S/C20H22N6O2/c1-3-24(4-2)19-18(26(27)28)20(23-15-22-19)25(17-12-8-9-13-21-17)14-16-10-6-5-7-11-16/h5-13,15H,3-4,14H2,1-2H3
InChIKeyRJLTWSXNGCFJHT-UHFFFAOYSA-N
XLogP3.96
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-N-benzyl-6-N,6-N-diethyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine with MolForge

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Related Compounds

4-N-benzyl-6-N-ethyl-5-nitro-6-N-phenyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 23478331
4-N-benzyl-5-nitro-6-N-propyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 23487420
N-benzyl-6-hydrazinyl-5-nitro-N-pyridin-2-ylpyrimidin-4-amine
CID 22534752
N-benzyl-5-nitro-6-phenylsulfanyl-N-pyridin-2-ylpyrimidin-4-amine
CID 22534071
N-benzyl-5-nitro-6-phenoxy-N-pyridin-2-ylpyrimidin-4-amine
CID 22537368
4-N-benzyl-6-N,6-N-diethyl-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine
CID 19136839
4-N-benzyl-6-N-(2-ethoxyphenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 22538316
4-N-benzyl-5-nitro-4-N-pyridin-2-yl-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482076
6-(benzimidazol-1-yl)-N-benzyl-5-nitro-N-pyridin-2-ylpyrimidin-4-amine
CID 22538332
4-N-benzyl-6-N-(4-methoxyphenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 22533446
4-N-benzyl-5-nitro-6-N-(4-propan-2-ylphenyl)-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 23486617
4-[[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22538320

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-6-N,6-N-diethyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-benzyl-6-N,6-N-diethyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine (CID 23488803) is 4-N-benzyl-6-N,6-N-diethyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-benzyl-6-N,6-N-diethyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-benzyl-6-N,6-N-diethyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine is CCN(CC)c1ncnc(N(Cc2ccccc2)c2ccccn2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-benzyl-6-N,6-N-diethyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine?
The InChIKey is RJLTWSXNGCFJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-3-24(4-2)19-18(26(27)28)20(23-15-22-19)25(17-12-8-9-13-21-17)14-16-10-6-5-7-11-16/h5-13,15H,3-4,14H2,1-2H3.
What are the key properties of 4-N-benzyl-6-N,6-N-diethyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine?
4-N-benzyl-6-N,6-N-diethyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine has a molecular weight of 378.44 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-6-N,6-N-diethyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 23488803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).