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

C19H20N6O2 — CID 23487420

IUPAC4-N-benzyl-5-nitro-6-N-propyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(N(Cc2ccccc2)c2ccccn2)c1[N+](=O)[O-]
InChIInChI=1S/C19H20N6O2/c1-2-11-21-18-17(25(26)27)19(23-14-22-18)24(16-10-6-7-12-20-16)13-15-8-4-3-5-9-15/h3-10,12,14H,2,11,13H2,1H3,(H,21,22,23)
InChIKeyJGEYODPKBNAXQY-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.94
Rot. Bonds8

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

4-N-benzyl-5-nitro-6-N-propyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine (PubChem CID 23487420) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 4-N-benzyl-5-nitro-6-N-propyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-benzyl-5-nitro-6-N-propyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine
PubChem CID23487420
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name4-N-benzyl-5-nitro-6-N-propyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(N(Cc2ccccc2)c2ccccn2)c1[N+](=O)[O-]
InChIInChI=1S/C19H20N6O2/c1-2-11-21-18-17(25(26)27)19(23-14-22-18)24(16-10-6-7-12-20-16)13-15-8-4-3-5-9-15/h3-10,12,14H,2,11,13H2,1H3,(H,21,22,23)
InChIKeyJGEYODPKBNAXQY-UHFFFAOYSA-N
XLogP3.94
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.94
H-Bond Donors ≤ 51
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

N-benzyl-6-hydrazinyl-5-nitro-N-pyridin-2-ylpyrimidin-4-amine
CID 22534752
4-N-benzyl-6-N,6-N-diethyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 23488803
4-N-benzyl-5-nitro-4-N-pyridin-2-yl-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482076
4-N-benzyl-6-N-(2-ethoxyphenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 22538316
4-N-benzyl-6-N-ethyl-5-nitro-6-N-phenyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 23478331
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
4-N-benzyl-6-N-(4-bromo-2-fluorophenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 22537712
6-N-(1-adamantyl)-4-N-benzyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 22525817
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

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-5-nitro-6-N-propyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-benzyl-5-nitro-6-N-propyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine (CID 23487420) is 4-N-benzyl-5-nitro-6-N-propyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-benzyl-5-nitro-6-N-propyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-benzyl-5-nitro-6-N-propyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine is CCCNc1ncnc(N(Cc2ccccc2)c2ccccn2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-benzyl-5-nitro-6-N-propyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine?
The InChIKey is JGEYODPKBNAXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-2-11-21-18-17(25(26)27)19(23-14-22-18)24(16-10-6-7-12-20-16)13-15-8-4-3-5-9-15/h3-10,12,14H,2,11,13H2,1H3,(H,21,22,23).
What are the key properties of 4-N-benzyl-5-nitro-6-N-propyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine?
4-N-benzyl-5-nitro-6-N-propyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine has a molecular weight of 364.41 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-5-nitro-6-N-propyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 23487420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).