4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-[3-(trifluoromethylsulfanyl)phenyl]pyrimidine-2,4,6-triamine

C25H22F3N9S — CID 139976260

IUPAC4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-[3-(trifluoromethylsulfanyl)phenyl]pyrimidine-2,4,6-triamine
SMILESCC(=NNc1cc(NN=C(C)c2ccncc2)nc(Nc2cccc(SC(F)(F)F)c2)n1)c1ccncc1
InChIInChI=1S/C25H22F3N9S/c1-16(18-6-10-29-11-7-18)34-36-22-15-23(37-35-17(2)19-8-12-30-13-9-19)33-24(32-22)31-20-4-3-5-21(14-20)38-25(26,27)28/h3-15H,1-2H3,(H3,31,32,33,36,37)
InChIKeyDOZLUGZAFIOFJR-UHFFFAOYSA-N
MW537.58 g/mol
LogP6.29
Rot. Bonds9

About 4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-[3-(trifluoromethylsulfanyl)phenyl]pyrimidine-2,4,6-triamine

4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-[3-(trifluoromethylsulfanyl)phenyl]pyrimidine-2,4,6-triamine (PubChem CID 139976260) has the molecular formula C25H22F3N9S and a molecular weight of 537.58 g/mol. Its IUPAC name is 4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-[3-(trifluoromethylsulfanyl)phenyl]pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-[3-(trifluoromethylsulfanyl)phenyl]pyrimidine-2,4,6-triamine
PubChem CID139976260
Molecular FormulaC25H22F3N9S
Molecular Weight537.58 g/mol
Exact Mass537.17
IUPAC Name4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-[3-(trifluoromethylsulfanyl)phenyl]pyrimidine-2,4,6-triamine
SMILESCC(=NNc1cc(NN=C(C)c2ccncc2)nc(Nc2cccc(SC(F)(F)F)c2)n1)c1ccncc1
InChIInChI=1S/C25H22F3N9S/c1-16(18-6-10-29-11-7-18)34-36-22-15-23(37-35-17(2)19-8-12-30-13-9-19)33-24(32-22)31-20-4-3-5-21(14-20)38-25(26,27)28/h3-15H,1-2H3,(H3,31,32,33,36,37)
InChIKeyDOZLUGZAFIOFJR-UHFFFAOYSA-N
XLogP6.29
TPSA112.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.58
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

N-(3-methylsulfanylphenyl)-2-phenylpyrido[2,3-d]pyrimidin-4-amine
CID 137637797
N-(4-methylsulfanylphenyl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 58972768
4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine
CID 22324316
4-N-(3,5-difluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine
CID 10237801
N-(3-methylsulfanylphenyl)-7-[3-(trifluoromethyl)pyridin-2-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-amine
CID 10453725
4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine
CID 20819958
N-[3-(benzenesulfonyl)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 21304989
4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine
CID 22324283
4-N-(4-fluoro-3-pyridin-4-ylsulfanylphenyl)-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 22324307
4-(3-Methylmercaptoanilino)-2-(2-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 22732368
4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-6-N-[3-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]pyrimidine-4,6-diamine
CID 58017449
4-methyl-6-pyridin-4-yl-N-[(E)-[5-[3-(trifluoromethyl)anilino]pyridin-2-yl]methylideneamino]pyrimidin-2-amine
CID 58877160

Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-[3-(trifluoromethylsulfanyl)phenyl]pyrimidine-2,4,6-triamine?
The IUPAC name of 4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-[3-(trifluoromethylsulfanyl)phenyl]pyrimidine-2,4,6-triamine (CID 139976260) is 4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-[3-(trifluoromethylsulfanyl)phenyl]pyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-[3-(trifluoromethylsulfanyl)phenyl]pyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-[3-(trifluoromethylsulfanyl)phenyl]pyrimidine-2,4,6-triamine is CC(=NNc1cc(NN=C(C)c2ccncc2)nc(Nc2cccc(SC(F)(F)F)c2)n1)c1ccncc1.
What is the InChIKey of 4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-[3-(trifluoromethylsulfanyl)phenyl]pyrimidine-2,4,6-triamine?
The InChIKey is DOZLUGZAFIOFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N9S/c1-16(18-6-10-29-11-7-18)34-36-22-15-23(37-35-17(2)19-8-12-30-13-9-19)33-24(32-22)31-20-4-3-5-21(14-20)38-25(26,27)28/h3-15H,1-2H3,(H3,31,32,33,36,37).
What are the key properties of 4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-[3-(trifluoromethylsulfanyl)phenyl]pyrimidine-2,4,6-triamine?
4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-[3-(trifluoromethylsulfanyl)phenyl]pyrimidine-2,4,6-triamine has a molecular weight of 537.58 g/mol, XLogP of 6.29, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-[3-(trifluoromethylsulfanyl)phenyl]pyrimidine-2,4,6-triamine is sourced from PubChem (CID 139976260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).