4-N-(2-fluorophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine

C16H14FN5O2S — CID 22527780

IUPAC4-N-(2-fluorophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCCc2cccs2)ncnc1Nc1ccccc1F
InChIInChI=1S/C16H14FN5O2S/c17-12-5-1-2-6-13(12)21-16-14(22(23)24)15(19-10-20-16)18-8-7-11-4-3-9-25-11/h1-6,9-10H,7-8H2,(H2,18,19,20,21)
InChIKeyVYQVHVMYAZOWQF-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.98
Rot. Bonds7

About 4-N-(2-fluorophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine

4-N-(2-fluorophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine (PubChem CID 22527780) has the molecular formula C16H14FN5O2S and a molecular weight of 359.39 g/mol. Its IUPAC name is 4-N-(2-fluorophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2-fluorophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
PubChem CID22527780
Molecular FormulaC16H14FN5O2S
Molecular Weight359.39 g/mol
Exact Mass359.09
IUPAC Name4-N-(2-fluorophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCCc2cccs2)ncnc1Nc1ccccc1F
InChIInChI=1S/C16H14FN5O2S/c17-12-5-1-2-6-13(12)21-16-14(22(23)24)15(19-10-20-16)18-8-7-11-4-3-9-25-11/h1-6,9-10H,7-8H2,(H2,18,19,20,21)
InChIKeyVYQVHVMYAZOWQF-UHFFFAOYSA-N
XLogP3.98
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.98
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-(2-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine
CID 19145262
ethyl 2-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzoate
CID 22539049
4-N-(4-bromophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 22533157
5-nitro-4-N-(4-phenyldiazenylphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 22529151
4-N-(6-methyl-2-pyridinyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 23480975
4-N-butan-2-yl-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 22538944
4-N-benzyl-4-N-methyl-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 23478125
dimethyl 5-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486448
6-N-(2-ethylphenyl)-4-N-(2-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23482652
4-N-(2,5-difluorophenyl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 23490029
6-(4-chlorophenyl)sulfanyl-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
CID 23488645
6-(azepan-1-yl)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
CID 23489869

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-fluorophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2-fluorophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine (CID 22527780) is 4-N-(2-fluorophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2-fluorophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2-fluorophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine is O=[N+]([O-])c1c(NCCc2cccs2)ncnc1Nc1ccccc1F.
What is the InChIKey of 4-N-(2-fluorophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine?
The InChIKey is VYQVHVMYAZOWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O2S/c17-12-5-1-2-6-13(12)21-16-14(22(23)24)15(19-10-20-16)18-8-7-11-4-3-9-25-11/h1-6,9-10H,7-8H2,(H2,18,19,20,21).
What are the key properties of 4-N-(2-fluorophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine?
4-N-(2-fluorophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine has a molecular weight of 359.39 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-fluorophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 22527780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).