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

C17H13F3N6O2 — CID 23481398

IUPAC5-nitro-6-N-(pyridin-3-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCc2cccnc2)ncnc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F3N6O2/c18-17(19,20)12-3-5-13(6-4-12)25-16-14(26(27)28)15(23-10-24-16)22-9-11-2-1-7-21-8-11/h1-8,10H,9H2,(H2,22,23,24,25)
InChIKeyHFIRWZLJRCXGCN-UHFFFAOYSA-N
MW390.33 g/mol
LogP4.15
Rot. Bonds6

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

5-nitro-6-N-(pyridin-3-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (PubChem CID 23481398) has the molecular formula C17H13F3N6O2 and a molecular weight of 390.33 g/mol. Its IUPAC name is 5-nitro-6-N-(pyridin-3-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-nitro-6-N-(pyridin-3-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
PubChem CID23481398
Molecular FormulaC17H13F3N6O2
Molecular Weight390.33 g/mol
Exact Mass390.11
IUPAC Name5-nitro-6-N-(pyridin-3-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCc2cccnc2)ncnc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F3N6O2/c18-17(19,20)12-3-5-13(6-4-12)25-16-14(26(27)28)15(23-10-24-16)22-9-11-2-1-7-21-8-11/h1-8,10H,9H2,(H2,22,23,24,25)
InChIKeyHFIRWZLJRCXGCN-UHFFFAOYSA-N
XLogP4.15
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 54.15
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

4-N-(4-iodophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481325
6-N-(pyridin-3-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22542878
4-N-(3-chlorophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481319
6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481399
6-hydrazinyl-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481340
N'-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridine-3-carbohydrazide
CID 22536651
6-N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23481171
4-N-(2,3-dichlorophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481306
5-nitro-4-N-(4-phenoxyphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22538576
4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23478866
5-nitro-6-(2-phenylhydrazinyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 22526736
6-N-(3-methylbutyl)-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481384

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-N-(pyridin-3-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 5-nitro-6-N-(pyridin-3-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (CID 23481398) is 5-nitro-6-N-(pyridin-3-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-nitro-6-N-(pyridin-3-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-nitro-6-N-(pyridin-3-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is O=[N+]([O-])c1c(NCc2cccnc2)ncnc1Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-nitro-6-N-(pyridin-3-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The InChIKey is HFIRWZLJRCXGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N6O2/c18-17(19,20)12-3-5-13(6-4-12)25-16-14(26(27)28)15(23-10-24-16)22-9-11-2-1-7-21-8-11/h1-8,10H,9H2,(H2,22,23,24,25).
What are the key properties of 5-nitro-6-N-(pyridin-3-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
5-nitro-6-N-(pyridin-3-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine has a molecular weight of 390.33 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-N-(pyridin-3-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 23481398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).