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

C25H21ClF3N9S — CID 139976491

IUPAC2-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine
SMILESCC(=NNc1cc(NN=C(C)c2ccncc2)nc(Nc2ccc(SC(F)(F)F)c(Cl)c2)n1)c1ccncc1
InChIInChI=1S/C25H21ClF3N9S/c1-15(17-5-9-30-10-6-17)35-37-22-14-23(38-36-16(2)18-7-11-31-12-8-18)34-24(33-22)32-19-3-4-21(20(26)13-19)39-25(27,28)29/h3-14H,1-2H3,(H3,32,33,34,37,38)
InChIKeyRJUCPSFXABIODR-UHFFFAOYSA-N
MW572.02 g/mol
LogP6.95
Rot. Bonds9

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

2-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine (PubChem CID 139976491) has the molecular formula C25H21ClF3N9S and a molecular weight of 572.02 g/mol. Its IUPAC name is 2-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine
PubChem CID139976491
Molecular FormulaC25H21ClF3N9S
Molecular Weight572.02 g/mol
Exact Mass571.13
IUPAC Name2-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine
SMILESCC(=NNc1cc(NN=C(C)c2ccncc2)nc(Nc2ccc(SC(F)(F)F)c(Cl)c2)n1)c1ccncc1
InChIInChI=1S/C25H21ClF3N9S/c1-15(17-5-9-30-10-6-17)35-37-22-14-23(38-36-16(2)18-7-11-31-12-8-18)34-24(33-22)32-19-3-4-21(20(26)13-19)39-25(27,28)29/h3-14H,1-2H3,(H3,32,33,34,37,38)
InChIKeyRJUCPSFXABIODR-UHFFFAOYSA-N
XLogP6.95
TPSA112.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.02
LogP ≤ 56.95
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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Related Compounds

4-N-(3-chloro-5-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine
CID 10238072
6-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine
CID 10301111
N-(3-chloro-4-fluorophenyl)-5-(5-methylsulfonylpyridin-3-yl)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine
CID 59353247
2-N-(3,5-difluorophenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine
CID 139976099
2-N-(3,4-difluorophenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine
CID 139976128
4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-(3,4,5-trifluorophenyl)pyrimidine-2,4,6-triamine
CID 139976138
2-N-(3-chloro-2-fluorophenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine
CID 139976141
4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-[3-(trifluoromethylsulfanyl)phenyl]pyrimidine-2,4,6-triamine
CID 139976260
2-N-(2,6-difluorophenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine
CID 139976369
4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-(2,4,5-trifluorophenyl)pyrimidine-2,4,6-triamine
CID 139976405
4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4,6-triamine
CID 139976482
2-N-(4-chloro-2-fluorophenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine
CID 139976520

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine (CID 139976491) is 2-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine is CC(=NNc1cc(NN=C(C)c2ccncc2)nc(Nc2ccc(SC(F)(F)F)c(Cl)c2)n1)c1ccncc1.
What is the InChIKey of 2-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine?
The InChIKey is RJUCPSFXABIODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N9S/c1-15(17-5-9-30-10-6-17)35-37-22-14-23(38-36-16(2)18-7-11-31-12-8-18)34-24(33-22)32-19-3-4-21(20(26)13-19)39-25(27,28)29/h3-14H,1-2H3,(H3,32,33,34,37,38).
What are the key properties of 2-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine?
2-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine has a molecular weight of 572.02 g/mol, XLogP of 6.95, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 139976491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).