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

C28H27ClFN7O4S2 — CID 139976869

IUPAC2-N-(3-chloro-4-fluorophenyl)-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(F)c(Cl)c2)n1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C28H27ClFN7O4S2/c1-17(19-5-10-22(11-6-19)42(3,38)39)34-36-26-16-27(33-28(32-26)31-21-9-14-25(30)24(29)15-21)37-35-18(2)20-7-12-23(13-8-20)43(4,40)41/h5-16H,1-4H3,(H3,31,32,33,36,37)
InChIKeyYPENWTRKHMNWHQ-UHFFFAOYSA-N
MW644.15 g/mol
LogP5.49
Rot. Bonds10

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

2-N-(3-chloro-4-fluorophenyl)-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]pyrimidine-2,4,6-triamine (PubChem CID 139976869) has the molecular formula C28H27ClFN7O4S2 and a molecular weight of 644.15 g/mol. Its IUPAC name is 2-N-(3-chloro-4-fluorophenyl)-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(3-chloro-4-fluorophenyl)-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]pyrimidine-2,4,6-triamine
PubChem CID139976869
Molecular FormulaC28H27ClFN7O4S2
Molecular Weight644.15 g/mol
Exact Mass643.12
IUPAC Name2-N-(3-chloro-4-fluorophenyl)-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(F)c(Cl)c2)n1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C28H27ClFN7O4S2/c1-17(19-5-10-22(11-6-19)42(3,38)39)34-36-26-16-27(33-28(32-26)31-21-9-14-25(30)24(29)15-21)37-35-18(2)20-7-12-23(13-8-20)43(4,40)41/h5-16H,1-4H3,(H3,31,32,33,36,37)
InChIKeyYPENWTRKHMNWHQ-UHFFFAOYSA-N
XLogP5.49
TPSA154.87 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.15
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-(trifluoromethoxy)phenyl]-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]pyrimidine-2,4,6-triamine
CID 139976821
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
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-pyridin-4-ylethylideneamino)-2-N-[4-[2-(1-pyridin-4-ylethylidene)hydrazinyl]phenyl]pyrimidine-2,4,6-triamine
CID 139976309
4-[(2E)-2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]benzenesulfonamide
CID 7066751
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-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-(3-chloro-4-fluorophenyl)-4,6-dihydrazinylpyrimidin-2-amine
CID 139976962
5-(3-fluorophenyl)-4-N,6-N-bis[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine
CID 11763864
4-[(Z)-N-(3,4-dichloroanilino)-C-methylcarbonimidoyl]-N-methylbenzenesulfonamide
CID 9058961

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-4-fluorophenyl)-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]pyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-(3-chloro-4-fluorophenyl)-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]pyrimidine-2,4,6-triamine (CID 139976869) is 2-N-(3-chloro-4-fluorophenyl)-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-fluorophenyl)-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]pyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-(3-chloro-4-fluorophenyl)-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(F)c(Cl)c2)n1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-N-(3-chloro-4-fluorophenyl)-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]pyrimidine-2,4,6-triamine?
The InChIKey is YPENWTRKHMNWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN7O4S2/c1-17(19-5-10-22(11-6-19)42(3,38)39)34-36-26-16-27(33-28(32-26)31-21-9-14-25(30)24(29)15-21)37-35-18(2)20-7-12-23(13-8-20)43(4,40)41/h5-16H,1-4H3,(H3,31,32,33,36,37).
What are the key properties of 2-N-(3-chloro-4-fluorophenyl)-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]pyrimidine-2,4,6-triamine?
2-N-(3-chloro-4-fluorophenyl)-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]pyrimidine-2,4,6-triamine has a molecular weight of 644.15 g/mol, XLogP of 5.49, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chloro-4-fluorophenyl)-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]pyrimidine-2,4,6-triamine is sourced from PubChem (CID 139976869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).