5-nitro-6-quinolin-8-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine

C20H12F3N5O2S — CID 22538596

IUPAC5-nitro-6-quinolin-8-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccc(C(F)(F)F)cc2)ncnc1Sc1cccc2cccnc12
InChIInChI=1S/C20H12F3N5O2S/c21-20(22,23)13-6-8-14(9-7-13)27-18-17(28(29)30)19(26-11-25-18)31-15-5-1-3-12-4-2-10-24-16(12)15/h1-11H,(H,25,26,27)
InChIKeyGATRELSKYZEYJQ-UHFFFAOYSA-N
MW443.41 g/mol
LogP5.85
Rot. Bonds5

About 5-nitro-6-quinolin-8-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine

5-nitro-6-quinolin-8-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine (PubChem CID 22538596) has the molecular formula C20H12F3N5O2S and a molecular weight of 443.41 g/mol. Its IUPAC name is 5-nitro-6-quinolin-8-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-nitro-6-quinolin-8-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
PubChem CID22538596
Molecular FormulaC20H12F3N5O2S
Molecular Weight443.41 g/mol
Exact Mass443.07
IUPAC Name5-nitro-6-quinolin-8-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccc(C(F)(F)F)cc2)ncnc1Sc1cccc2cccnc12
InChIInChI=1S/C20H12F3N5O2S/c21-20(22,23)13-6-8-14(9-7-13)27-18-17(28(29)30)19(26-11-25-18)31-15-5-1-3-12-4-2-10-24-16(12)15/h1-11H,(H,25,26,27)
InChIKeyGATRELSKYZEYJQ-UHFFFAOYSA-N
XLogP5.85
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.41
LogP ≤ 55.85
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

N-(3,4-dimethylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23484982
methyl 4-[(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)amino]benzoate
CID 22533805
N,N-diethyl-4-[(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)amino]benzenesulfonamide
CID 22527927
1-tert-butyl-2-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)hydrazine
CID 22537586
N-(6-methyl-2-pyridinyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23480980
N'-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)benzohydrazide
CID 22535072
4,5-dimethyl-N-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine
CID 22534012
N-(4-chloro-2-methylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23485196
N-[(2-chlorophenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 22538972
N-[(4-methoxyphenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23494750
8-(6-ethoxy-5-nitropyrimidin-4-yl)sulfanylquinoline
CID 22537288
5-nitro-6-(2-phenylhydrazinyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 22526736

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-quinolin-8-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The IUPAC name of 5-nitro-6-quinolin-8-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine (CID 22538596) is 5-nitro-6-quinolin-8-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 5-nitro-6-quinolin-8-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The canonical SMILES for 5-nitro-6-quinolin-8-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine is O=[N+]([O-])c1c(Nc2ccc(C(F)(F)F)cc2)ncnc1Sc1cccc2cccnc12.
What is the InChIKey of 5-nitro-6-quinolin-8-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The InChIKey is GATRELSKYZEYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N5O2S/c21-20(22,23)13-6-8-14(9-7-13)27-18-17(28(29)30)19(26-11-25-18)31-15-5-1-3-12-4-2-10-24-16(12)15/h1-11H,(H,25,26,27).
What are the key properties of 5-nitro-6-quinolin-8-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
5-nitro-6-quinolin-8-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine has a molecular weight of 443.41 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-quinolin-8-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 22538596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).