6-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-5-nitropyrimidin-4-amine

C11H7ClF2N4O2S — CID 62100853

IUPAC6-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Cl)ncnc1Nc1ccccc1SC(F)F
InChIInChI=1S/C11H7ClF2N4O2S/c12-9-8(18(19)20)10(16-5-15-9)17-6-3-1-2-4-7(6)21-11(13)14/h1-5,11H,(H,15,16,17)
InChIKeyBUORGSMWSRCXAA-UHFFFAOYSA-N
MW332.72 g/mol
LogP4.10
Rot. Bonds5

About 6-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-5-nitropyrimidin-4-amine

6-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-5-nitropyrimidin-4-amine (PubChem CID 62100853) has the molecular formula C11H7ClF2N4O2S and a molecular weight of 332.72 g/mol. Its IUPAC name is 6-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-5-nitropyrimidin-4-amine
PubChem CID62100853
Molecular FormulaC11H7ClF2N4O2S
Molecular Weight332.72 g/mol
Exact Mass331.99
IUPAC Name6-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Cl)ncnc1Nc1ccccc1SC(F)F
InChIInChI=1S/C11H7ClF2N4O2S/c12-9-8(18(19)20)10(16-5-15-9)17-6-3-1-2-4-7(6)21-11(13)14/h1-5,11H,(H,15,16,17)
InChIKeyBUORGSMWSRCXAA-UHFFFAOYSA-N
XLogP4.10
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.72
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(2-bromophenyl)-6-chloro-5-nitropyrimidin-4-amine
CID 23477333
3-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-2-nitroaniline
CID 104838704
6-chloro-N-(5-chloro-2-fluorophenyl)-5-nitropyrimidin-4-amine
CID 62101185
N-(2-bromo-5-iodophenyl)-6-chloro-5-nitropyrimidin-4-amine
CID 114261082
N-(5-bromo-2-chlorophenyl)-6-chloro-5-nitropyrimidin-4-amine
CID 62909641
N-(5-bromo-2,4-difluorophenyl)-6-chloro-5-nitropyrimidin-4-amine
CID 102854565
6-chloro-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 23477421
6-chloro-5-nitro-N-(2,3,5,6-tetrafluorophenyl)pyrimidin-4-amine
CID 107645593
4-N-[2-(difluoromethylsulfanyl)phenyl]-5-ethyl-6-N-methylpyrimidine-4,6-diamine
CID 80748948
4-N-(2-chloro-3-pyridinyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23487047
6-N-(2-chlorophenyl)-4-N-(2,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22530775
5-chloro-4-[2-(difluoromethylsulfanyl)anilino]-1H-pyrimidin-6-one
CID 136970449

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-5-nitropyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-5-nitropyrimidin-4-amine (CID 62100853) is 6-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(Cl)ncnc1Nc1ccccc1SC(F)F.
What is the InChIKey of 6-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-5-nitropyrimidin-4-amine?
The InChIKey is BUORGSMWSRCXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF2N4O2S/c12-9-8(18(19)20)10(16-5-15-9)17-6-3-1-2-4-7(6)21-11(13)14/h1-5,11H,(H,15,16,17).
What are the key properties of 6-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-5-nitropyrimidin-4-amine?
6-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-5-nitropyrimidin-4-amine has a molecular weight of 332.72 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 62100853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).