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

C24H22N6O2 — CID 23478331

IUPAC4-N-benzyl-6-N-ethyl-5-nitro-6-N-phenyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine
SMILESCCN(c1ccccc1)c1ncnc(N(Cc2ccccc2)c2ccccn2)c1[N+](=O)[O-]
InChIInChI=1S/C24H22N6O2/c1-2-28(20-13-7-4-8-14-20)23-22(30(31)32)24(27-18-26-23)29(21-15-9-10-16-25-21)17-19-11-5-3-6-12-19/h3-16,18H,2,17H2,1H3
InChIKeyYRXBPLWSVGFVHJ-UHFFFAOYSA-N
MW426.48 g/mol
LogP5.28
Rot. Bonds8

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

4-N-benzyl-6-N-ethyl-5-nitro-6-N-phenyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine (PubChem CID 23478331) has the molecular formula C24H22N6O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is 4-N-benzyl-6-N-ethyl-5-nitro-6-N-phenyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-benzyl-6-N-ethyl-5-nitro-6-N-phenyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine
PubChem CID23478331
Molecular FormulaC24H22N6O2
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC Name4-N-benzyl-6-N-ethyl-5-nitro-6-N-phenyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine
SMILESCCN(c1ccccc1)c1ncnc(N(Cc2ccccc2)c2ccccn2)c1[N+](=O)[O-]
InChIInChI=1S/C24H22N6O2/c1-2-28(20-13-7-4-8-14-20)23-22(30(31)32)24(27-18-26-23)29(21-15-9-10-16-25-21)17-19-11-5-3-6-12-19/h3-16,18H,2,17H2,1H3
InChIKeyYRXBPLWSVGFVHJ-UHFFFAOYSA-N
XLogP5.28
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 55.28
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'}

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Related Compounds

4-N-benzyl-6-N,6-N-diethyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 23488803
4-N,6-N-diethyl-5-nitro-4-N,6-N-diphenylpyrimidine-4,6-diamine
CID 23478131
6-N-benzyl-4-N-ethyl-6-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23477888
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-phenoxy-N-pyridin-2-ylpyrimidin-4-amine
CID 22537368
N-benzyl-5-nitro-6-phenylsulfanyl-N-pyridin-2-ylpyrimidin-4-amine
CID 22534071
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

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-6-N-ethyl-5-nitro-6-N-phenyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-benzyl-6-N-ethyl-5-nitro-6-N-phenyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine (CID 23478331) is 4-N-benzyl-6-N-ethyl-5-nitro-6-N-phenyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-benzyl-6-N-ethyl-5-nitro-6-N-phenyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-benzyl-6-N-ethyl-5-nitro-6-N-phenyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine is CCN(c1ccccc1)c1ncnc(N(Cc2ccccc2)c2ccccn2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-benzyl-6-N-ethyl-5-nitro-6-N-phenyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine?
The InChIKey is YRXBPLWSVGFVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2/c1-2-28(20-13-7-4-8-14-20)23-22(30(31)32)24(27-18-26-23)29(21-15-9-10-16-25-21)17-19-11-5-3-6-12-19/h3-16,18H,2,17H2,1H3.
What are the key properties of 4-N-benzyl-6-N-ethyl-5-nitro-6-N-phenyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine?
4-N-benzyl-6-N-ethyl-5-nitro-6-N-phenyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine has a molecular weight of 426.48 g/mol, XLogP of 5.28, 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-ethyl-5-nitro-6-N-phenyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 23478331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).