6-(4-chlorophenyl)sulfanyl-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine

C15H9Cl2N5O2S — CID 23488638

IUPAC6-(4-chlorophenyl)sulfanyl-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2cccnc2Cl)ncnc1Sc1ccc(Cl)cc1
InChIInChI=1S/C15H9Cl2N5O2S/c16-9-3-5-10(6-4-9)25-15-12(22(23)24)14(19-8-20-15)21-11-2-1-7-18-13(11)17/h1-8H,(H,19,20,21)
InChIKeyFAMWACULTLAAIU-UHFFFAOYSA-N
MW394.24 g/mol
LogP4.98
Rot. Bonds5

About 6-(4-chlorophenyl)sulfanyl-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine

6-(4-chlorophenyl)sulfanyl-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine (PubChem CID 23488638) has the molecular formula C15H9Cl2N5O2S and a molecular weight of 394.24 g/mol. Its IUPAC name is 6-(4-chlorophenyl)sulfanyl-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-chlorophenyl)sulfanyl-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine
PubChem CID23488638
Molecular FormulaC15H9Cl2N5O2S
Molecular Weight394.24 g/mol
Exact Mass392.99
IUPAC Name6-(4-chlorophenyl)sulfanyl-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2cccnc2Cl)ncnc1Sc1ccc(Cl)cc1
InChIInChI=1S/C15H9Cl2N5O2S/c16-9-3-5-10(6-4-9)25-15-12(22(23)24)14(19-8-20-15)21-11-2-1-7-18-13(11)17/h1-8H,(H,19,20,21)
InChIKeyFAMWACULTLAAIU-UHFFFAOYSA-N
XLogP4.98
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-chloro-3-pyridinyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23487047
6-(4-chlorophenyl)sulfanyl-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23488538
N-(4-chlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 22532952
N-(2,4-dichlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 22534115
N-tert-butyl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 23478660
N-(2-methylphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 22531918
N-benzhydryl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 23488554
N-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 23480553
4-N-(2-chloro-3-pyridinyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22539023
N-(2-chloro-3-pyridinyl)-5-nitro-6-phenoxypyrimidin-4-amine
CID 22537398
6-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine
CID 23491144
4-[[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22539093

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)sulfanyl-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(4-chlorophenyl)sulfanyl-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine (CID 23488638) is 6-(4-chlorophenyl)sulfanyl-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(4-chlorophenyl)sulfanyl-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(4-chlorophenyl)sulfanyl-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(Nc2cccnc2Cl)ncnc1Sc1ccc(Cl)cc1.
What is the InChIKey of 6-(4-chlorophenyl)sulfanyl-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine?
The InChIKey is FAMWACULTLAAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2N5O2S/c16-9-3-5-10(6-4-9)25-15-12(22(23)24)14(19-8-20-15)21-11-2-1-7-18-13(11)17/h1-8H,(H,19,20,21).
What are the key properties of 6-(4-chlorophenyl)sulfanyl-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine?
6-(4-chlorophenyl)sulfanyl-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine has a molecular weight of 394.24 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)sulfanyl-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23488638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).