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

C29H27ClF3N7O5S2 — CID 139976821

IUPAC2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]pyrimidine-2,4,6-triamine
SMILESCC(=NNc1cc(NN=C(C)c2ccc(S(C)(=O)=O)cc2)nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)n1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C29H27ClF3N7O5S2/c1-17(19-5-10-22(11-6-19)46(3,41)42)37-39-26-16-27(40-38-18(2)20-7-12-23(13-8-20)47(4,43)44)36-28(35-26)34-21-9-14-25(24(30)15-21)45-29(31,32)33/h5-16H,1-4H3,(H3,34,35,36,39,40)
InChIKeyQKNLSKQRQXSRKE-UHFFFAOYSA-N
MW710.16 g/mol
LogP6.25
Rot. Bonds11

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

2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]pyrimidine-2,4,6-triamine (PubChem CID 139976821) has the molecular formula C29H27ClF3N7O5S2 and a molecular weight of 710.16 g/mol. Its IUPAC name is 2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]pyrimidine-2,4,6-triamine
PubChem CID139976821
Molecular FormulaC29H27ClF3N7O5S2
Molecular Weight710.16 g/mol
Exact Mass709.12
IUPAC Name2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]pyrimidine-2,4,6-triamine
SMILESCC(=NNc1cc(NN=C(C)c2ccc(S(C)(=O)=O)cc2)nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)n1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C29H27ClF3N7O5S2/c1-17(19-5-10-22(11-6-19)46(3,41)42)37-39-26-16-27(40-38-18(2)20-7-12-23(13-8-20)47(4,43)44)36-28(35-26)34-21-9-14-25(24(30)15-21)45-29(31,32)33/h5-16H,1-4H3,(H3,34,35,36,39,40)
InChIKeyQKNLSKQRQXSRKE-UHFFFAOYSA-N
XLogP6.25
TPSA164.10 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.16
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

2-N-(3-chloro-4-fluorophenyl)-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]pyrimidine-2,4,6-triamine
CID 139976869
4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4,6-triamine
CID 139976243
4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-phenylpyrimidine-4,6-diamine
CID 139976484
2-N-(3-fluoro-4-methoxyphenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine
CID 139976557
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
5-methoxy-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine
CID 139976110
4-[N-[[2-anilino-6-[2-[1-[4-(cyclopropylsulfamoyl)phenyl]ethylidene]hydrazinyl]pyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-N-cyclopropylbenzenesulfonamide
CID 139976591
4-methylsulfonyl-N-[(E)-1-pyridin-4-ylethylideneamino]aniline
CID 97311336
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-[(Z)-N-(3,4-dichloroanilino)-C-methylcarbonimidoyl]-N-methylbenzenesulfonamide
CID 9058961
5-(3-fluorophenyl)-4-N,6-N-bis[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine
CID 11763864
5-benzyl-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine
CID 139976267

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]pyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]pyrimidine-2,4,6-triamine (CID 139976821) is 2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]pyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]pyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]pyrimidine-2,4,6-triamine is CC(=NNc1cc(NN=C(C)c2ccc(S(C)(=O)=O)cc2)nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)n1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]pyrimidine-2,4,6-triamine?
The InChIKey is QKNLSKQRQXSRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3N7O5S2/c1-17(19-5-10-22(11-6-19)46(3,41)42)37-39-26-16-27(40-38-18(2)20-7-12-23(13-8-20)47(4,43)44)36-28(35-26)34-21-9-14-25(24(30)15-21)45-29(31,32)33/h5-16H,1-4H3,(H3,34,35,36,39,40).
What are the key properties of 2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]pyrimidine-2,4,6-triamine?
2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]pyrimidine-2,4,6-triamine has a molecular weight of 710.16 g/mol, XLogP of 6.25, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]pyrimidine-2,4,6-triamine is sourced from PubChem (CID 139976821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).