6-(4-chlorophenyl)sulfanyl-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine

C16H13ClN4O2S2 — CID 23488645

IUPAC6-(4-chlorophenyl)sulfanyl-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCCc2cccs2)ncnc1Sc1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN4O2S2/c17-11-3-5-13(6-4-11)25-16-14(21(22)23)15(19-10-20-16)18-8-7-12-2-1-9-24-12/h1-6,9-10H,7-8H2,(H,18,19,20)
InChIKeyZHPSPKRNGDMXNI-UHFFFAOYSA-N
MW392.89 g/mol
LogP4.91
Rot. Bonds7

About 6-(4-chlorophenyl)sulfanyl-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine

6-(4-chlorophenyl)sulfanyl-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine (PubChem CID 23488645) has the molecular formula C16H13ClN4O2S2 and a molecular weight of 392.89 g/mol. Its IUPAC name is 6-(4-chlorophenyl)sulfanyl-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-chlorophenyl)sulfanyl-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
PubChem CID23488645
Molecular FormulaC16H13ClN4O2S2
Molecular Weight392.89 g/mol
Exact Mass392.02
IUPAC Name6-(4-chlorophenyl)sulfanyl-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCCc2cccs2)ncnc1Sc1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN4O2S2/c17-11-3-5-13(6-4-11)25-16-14(21(22)23)15(19-10-20-16)18-8-7-12-2-1-9-24-12/h1-6,9-10H,7-8H2,(H,18,19,20)
InChIKeyZHPSPKRNGDMXNI-UHFFFAOYSA-N
XLogP4.91
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 54.91
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

4-N-(2-fluorophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 22527780
4-N-(6-methyl-2-pyridinyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 23480975
N-tert-butyl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 23478660
2,4-dichloro-N'-[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]benzohydrazide
CID 22536463
4-N-butan-2-yl-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 22538944
4-N-(4-bromophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 22533157
6-(4-methylphenyl)sulfanyl-4-N-(2-thiophen-2-ylethyl)pyrimidine-4,5-diamine
CID 19149974
6-(azepan-1-yl)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
CID 23489869
6-(4-methylphenyl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine
CID 23487363
N-benzhydryl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 23488554
4-N-benzyl-4-N-methyl-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 23478125
5-nitro-4-N-(4-phenyldiazenylphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 22529151

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)sulfanyl-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine?
The IUPAC name of 6-(4-chlorophenyl)sulfanyl-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine (CID 23488645) is 6-(4-chlorophenyl)sulfanyl-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(4-chlorophenyl)sulfanyl-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine?
The canonical SMILES for 6-(4-chlorophenyl)sulfanyl-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine is O=[N+]([O-])c1c(NCCc2cccs2)ncnc1Sc1ccc(Cl)cc1.
What is the InChIKey of 6-(4-chlorophenyl)sulfanyl-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine?
The InChIKey is ZHPSPKRNGDMXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O2S2/c17-11-3-5-13(6-4-11)25-16-14(21(22)23)15(19-10-20-16)18-8-7-12-2-1-9-24-12/h1-6,9-10H,7-8H2,(H,18,19,20).
What are the key properties of 6-(4-chlorophenyl)sulfanyl-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine?
6-(4-chlorophenyl)sulfanyl-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine has a molecular weight of 392.89 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)sulfanyl-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine is sourced from PubChem (CID 23488645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).