6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine

C17H15FN6O2 — CID 23481399

IUPAC6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCc2ccc(F)cc2)ncnc1NCc1cccnc1
InChIInChI=1S/C17H15FN6O2/c18-14-5-3-12(4-6-14)9-20-16-15(24(25)26)17(23-11-22-16)21-10-13-2-1-7-19-8-13/h1-8,11H,9-10H2,(H2,20,21,22,23)
InChIKeyXZYMSOVGXYWIMY-UHFFFAOYSA-N
MW354.35 g/mol
LogP3.14
Rot. Bonds7

About 6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine

6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine (PubChem CID 23481399) has the molecular formula C17H15FN6O2 and a molecular weight of 354.35 g/mol. Its IUPAC name is 6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
PubChem CID23481399
Molecular FormulaC17H15FN6O2
Molecular Weight354.35 g/mol
Exact Mass354.12
IUPAC Name6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCc2ccc(F)cc2)ncnc1NCc1cccnc1
InChIInChI=1S/C17H15FN6O2/c18-14-5-3-12(4-6-14)9-20-16-15(24(25)26)17(23-11-22-16)21-10-13-2-1-7-19-8-13/h1-8,11H,9-10H2,(H2,20,21,22,23)
InChIKeyXZYMSOVGXYWIMY-UHFFFAOYSA-N
XLogP3.14
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 53.14
H-Bond Donors ≤ 52
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

6-hydrazinyl-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481340
N-[(4-fluorophenyl)methyl]-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 22538076
4-N,4-N-dimethyl-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481243
6-N-(3-methylbutyl)-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481384
4-N-(4-iodophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481325
5-nitro-6-N-(pyridin-3-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23481398
2-(4-nitrophenyl)-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetohydrazide
CID 23481366
4-N-(3-chlorophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481319
4-N-(2,3-dichlorophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481306
4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23478866
6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 22537665
6-morpholin-4-yl-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481245

Frequently Asked Questions

What is the IUPAC name of 6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine (CID 23481399) is 6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine is O=[N+]([O-])c1c(NCc2ccc(F)cc2)ncnc1NCc1cccnc1.
What is the InChIKey of 6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine?
The InChIKey is XZYMSOVGXYWIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN6O2/c18-14-5-3-12(4-6-14)9-20-16-15(24(25)26)17(23-11-22-16)21-10-13-2-1-7-19-8-13/h1-8,11H,9-10H2,(H2,20,21,22,23).
What are the key properties of 6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine?
6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine has a molecular weight of 354.35 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 23481399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).