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

C16H14BrN5O2S — CID 22533157

IUPAC4-N-(4-bromophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCCc2cccs2)ncnc1Nc1ccc(Br)cc1
InChIInChI=1S/C16H14BrN5O2S/c17-11-3-5-12(6-4-11)21-16-14(22(23)24)15(19-10-20-16)18-8-7-13-2-1-9-25-13/h1-6,9-10H,7-8H2,(H2,18,19,20,21)
InChIKeyYRSQBYWCBJABTL-UHFFFAOYSA-N
MW420.29 g/mol
LogP4.61
Rot. Bonds7

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

4-N-(4-bromophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine (PubChem CID 22533157) has the molecular formula C16H14BrN5O2S and a molecular weight of 420.29 g/mol. Its IUPAC name is 4-N-(4-bromophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-bromophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
PubChem CID22533157
Molecular FormulaC16H14BrN5O2S
Molecular Weight420.29 g/mol
Exact Mass419.01
IUPAC Name4-N-(4-bromophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCCc2cccs2)ncnc1Nc1ccc(Br)cc1
InChIInChI=1S/C16H14BrN5O2S/c17-11-3-5-12(6-4-11)21-16-14(22(23)24)15(19-10-20-16)18-8-7-13-2-1-9-25-13/h1-6,9-10H,7-8H2,(H2,18,19,20,21)
InChIKeyYRSQBYWCBJABTL-UHFFFAOYSA-N
XLogP4.61
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 54.61
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

5-nitro-4-N-(4-phenyldiazenylphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 22529151
4-N-(2-fluorophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 22527780
dimethyl 5-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486448
4-N-(6-methyl-2-pyridinyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 23480975
4-N-(4-bromophenyl)-6-N-butyl-5-nitropyrimidine-4,6-diamine
CID 23486754
4-N-butan-2-yl-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 22538944
6-(azepan-1-yl)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
CID 23489869
ethyl 2-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzoate
CID 22539049
5-nitro-6-N-propyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine
CID 80771549
4-N-benzyl-4-N-methyl-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 23478125
6-(4-chlorophenyl)sulfanyl-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
CID 23488645
6-(3,4-dimethylphenoxy)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
CID 22539115

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-bromophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine (CID 22533157) is 4-N-(4-bromophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-bromophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-bromophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine is O=[N+]([O-])c1c(NCCc2cccs2)ncnc1Nc1ccc(Br)cc1.
What is the InChIKey of 4-N-(4-bromophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine?
The InChIKey is YRSQBYWCBJABTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5O2S/c17-11-3-5-12(6-4-11)21-16-14(22(23)24)15(19-10-20-16)18-8-7-13-2-1-9-25-13/h1-6,9-10H,7-8H2,(H2,18,19,20,21).
What are the key properties of 4-N-(4-bromophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine?
4-N-(4-bromophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine has a molecular weight of 420.29 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-bromophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 22533157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).