6-(4-methylphenyl)sulfanyl-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine

C18H13F3N4O3S — CID 22534278

IUPAC6-(4-methylphenyl)sulfanyl-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
SMILESCc1ccc(Sc2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H13F3N4O3S/c1-11-2-8-14(9-3-11)29-17-15(25(26)27)16(22-10-23-17)24-12-4-6-13(7-5-12)28-18(19,20)21/h2-10H,1H3,(H,22,23,24)
InChIKeyYZKPWUUELHFSMV-UHFFFAOYSA-N
MW422.39 g/mol
LogP5.49
Rot. Bonds6

About 6-(4-methylphenyl)sulfanyl-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine

6-(4-methylphenyl)sulfanyl-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine (PubChem CID 22534278) has the molecular formula C18H13F3N4O3S and a molecular weight of 422.39 g/mol. Its IUPAC name is 6-(4-methylphenyl)sulfanyl-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-methylphenyl)sulfanyl-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
PubChem CID22534278
Molecular FormulaC18H13F3N4O3S
Molecular Weight422.39 g/mol
Exact Mass422.07
IUPAC Name6-(4-methylphenyl)sulfanyl-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
SMILESCc1ccc(Sc2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H13F3N4O3S/c1-11-2-8-14(9-3-11)29-17-15(25(26)27)16(22-10-23-17)24-12-4-6-13(7-5-12)28-18(19,20)21/h2-10H,1H3,(H,22,23,24)
InChIKeyYZKPWUUELHFSMV-UHFFFAOYSA-N
XLogP5.49
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.39
LogP ≤ 55.49
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

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
6-(4-methylphenoxy)-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22537434
6-(4-methylphenyl)sulfanyl-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5-diamine
CID 19149943
N-[4-[[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22534268
1-[4-[[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22533601
4-N-(5-methyl-2-pyridinyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 22538256
6-N-ethyl-5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 23487224
1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2-phenylhydrazine
CID 22526673
N-(2,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 23494971
5-nitro-6-propan-2-yloxy-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22537314
N-(2-methylphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 22531918

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)sulfanyl-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The IUPAC name of 6-(4-methylphenyl)sulfanyl-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine (CID 22534278) is 6-(4-methylphenyl)sulfanyl-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(4-methylphenyl)sulfanyl-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The canonical SMILES for 6-(4-methylphenyl)sulfanyl-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine is Cc1ccc(Sc2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 6-(4-methylphenyl)sulfanyl-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The InChIKey is YZKPWUUELHFSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O3S/c1-11-2-8-14(9-3-11)29-17-15(25(26)27)16(22-10-23-17)24-12-4-6-13(7-5-12)28-18(19,20)21/h2-10H,1H3,(H,22,23,24).
What are the key properties of 6-(4-methylphenyl)sulfanyl-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
6-(4-methylphenyl)sulfanyl-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine has a molecular weight of 422.39 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)sulfanyl-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 22534278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).