4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4,6-triamine

C28H26F3N7O4S2 — CID 139976243

IUPAC4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4,6-triamine
SMILESCC(=NNc1cc(NN=C(C)c2ccc(S(C)(=O)=O)cc2)nc(Nc2ccc(F)c(F)c2F)n1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C28H26F3N7O4S2/c1-16(18-5-9-20(10-6-18)43(3,39)40)35-37-24-15-25(34-28(33-24)32-23-14-13-22(29)26(30)27(23)31)38-36-17(2)19-7-11-21(12-8-19)44(4,41)42/h5-15H,1-4H3,(H3,32,33,34,37,38)
InChIKeyBJFISBNVVQIQNT-UHFFFAOYSA-N
MW645.69 g/mol
LogP5.12
Rot. Bonds10

About 4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4,6-triamine

4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4,6-triamine (PubChem CID 139976243) has the molecular formula C28H26F3N7O4S2 and a molecular weight of 645.69 g/mol. Its IUPAC name is 4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4,6-triamine
PubChem CID139976243
Molecular FormulaC28H26F3N7O4S2
Molecular Weight645.69 g/mol
Exact Mass645.14
IUPAC Name4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4,6-triamine
SMILESCC(=NNc1cc(NN=C(C)c2ccc(S(C)(=O)=O)cc2)nc(Nc2ccc(F)c(F)c2F)n1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C28H26F3N7O4S2/c1-16(18-5-9-20(10-6-18)43(3,39)40)35-37-24-15-25(34-28(33-24)32-23-14-13-22(29)26(30)27(23)31)38-36-17(2)19-7-11-21(12-8-19)44(4,41)42/h5-15H,1-4H3,(H3,32,33,34,37,38)
InChIKeyBJFISBNVVQIQNT-UHFFFAOYSA-N
XLogP5.12
TPSA154.87 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500645.69
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-(3-chloro-4-fluorophenyl)-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]pyrimidine-2,4,6-triamine
CID 139976869
N-methyl-4-[C-methyl-N-[[6-[2-[1-[4-(methylsulfamoyl)phenyl]ethylidene]hydrazinyl]-2-(2,4,5-trifluoroanilino)pyrimidin-4-yl]amino]carbonimidoyl]benzenesulfonamide
CID 139976970
4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-phenylpyrimidine-4,6-diamine
CID 139976484
2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]pyrimidine-2,4,6-triamine
CID 139976821
4-[N-[[2-anilino-6-[2-[1-[4-(cyclopropylsulfamoyl)phenyl]ethylidene]hydrazinyl]pyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-N-cyclopropylbenzenesulfonamide
CID 139976591
5-(3-fluorophenyl)-4-N,6-N-bis[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine
CID 11763864
5-methoxy-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine
CID 139976110
4-methylsulfonyl-N-[(E)-1-pyridin-4-ylethylideneamino]aniline
CID 97311336
5-benzyl-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine
CID 139976267
4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-[4-[2-(1-pyridin-4-ylethylidene)hydrazinyl]phenyl]pyrimidine-2,4,6-triamine
CID 139976309
2-N-(3-fluoro-4-methoxyphenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine
CID 139976557
4-N-(2,5-dimethylphenyl)-6-methyl-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112928110

Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4,6-triamine?
The IUPAC name of 4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4,6-triamine (CID 139976243) is 4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4,6-triamine is CC(=NNc1cc(NN=C(C)c2ccc(S(C)(=O)=O)cc2)nc(Nc2ccc(F)c(F)c2F)n1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4,6-triamine?
The InChIKey is BJFISBNVVQIQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O4S2/c1-16(18-5-9-20(10-6-18)43(3,39)40)35-37-24-15-25(34-28(33-24)32-23-14-13-22(29)26(30)27(23)31)38-36-17(2)19-7-11-21(12-8-19)44(4,41)42/h5-15H,1-4H3,(H3,32,33,34,37,38).
What are the key properties of 4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4,6-triamine?
4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4,6-triamine has a molecular weight of 645.69 g/mol, XLogP of 5.12, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 139976243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).