5-methoxy-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine

C29H31N7O5S2 — CID 139976110

IUPAC5-methoxy-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine
SMILESCOc1c(NN=C(C)c2ccc(S(C)(=O)=O)cc2)nc(Nc2ccccc2)nc1NN=C(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C29H31N7O5S2/c1-19(21-11-15-24(16-12-21)42(4,37)38)33-35-27-26(41-3)28(32-29(31-27)30-23-9-7-6-8-10-23)36-34-20(2)22-13-17-25(18-14-22)43(5,39)40/h6-18H,1-5H3,(H3,30,31,32,35,36)
InChIKeyFDBOAQWFIPDBNN-UHFFFAOYSA-N
MW621.75 g/mol
LogP4.71
Rot. Bonds11

About 5-methoxy-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine

5-methoxy-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine (PubChem CID 139976110) has the molecular formula C29H31N7O5S2 and a molecular weight of 621.75 g/mol. Its IUPAC name is 5-methoxy-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name5-methoxy-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine
PubChem CID139976110
Molecular FormulaC29H31N7O5S2
Molecular Weight621.75 g/mol
Exact Mass621.18
IUPAC Name5-methoxy-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine
SMILESCOc1c(NN=C(C)c2ccc(S(C)(=O)=O)cc2)nc(Nc2ccccc2)nc1NN=C(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C29H31N7O5S2/c1-19(21-11-15-24(16-12-21)42(4,37)38)33-35-27-26(41-3)28(32-29(31-27)30-23-9-7-6-8-10-23)36-34-20(2)22-13-17-25(18-14-22)43(5,39)40/h6-18H,1-5H3,(H3,30,31,32,35,36)
InChIKeyFDBOAQWFIPDBNN-UHFFFAOYSA-N
XLogP4.71
TPSA164.10 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.75
LogP ≤ 54.71
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

5-benzyl-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine
CID 139976267
5-(3-fluorophenyl)-4-N,6-N-bis[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine
CID 11763864
4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-phenylpyrimidine-4,6-diamine
CID 139976484
2-N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-4-N-(4-methoxyphenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 6176095
4-[N-[[2-anilino-6-[2-[1-[4-(cyclopropylsulfamoyl)phenyl]ethylidene]hydrazinyl]pyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-N-cyclopropylbenzenesulfonamide
CID 139976591
2-N-[1-(4-fluorophenyl)ethylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 4079235
2-N-(3-chloro-4-fluorophenyl)-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]pyrimidine-2,4,6-triamine
CID 139976869
4-methylsulfonyl-N-[(E)-1-pyridin-4-ylethylideneamino]aniline
CID 97311336
N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-methylquinazolin-4-amine
CID 59846655
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
methanesulfonic acid;5-methyl-2-N,4-N,6-N-triphenylpyrimidine-2,4,6-triamine;trioxidanylsulfanylmethane
CID 159056252

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine?
The IUPAC name of 5-methoxy-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine (CID 139976110) is 5-methoxy-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 5-methoxy-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine?
The canonical SMILES for 5-methoxy-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine is COc1c(NN=C(C)c2ccc(S(C)(=O)=O)cc2)nc(Nc2ccccc2)nc1NN=C(C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 5-methoxy-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine?
The InChIKey is FDBOAQWFIPDBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O5S2/c1-19(21-11-15-24(16-12-21)42(4,37)38)33-35-27-26(41-3)28(32-29(31-27)30-23-9-7-6-8-10-23)36-34-20(2)22-13-17-25(18-14-22)43(5,39)40/h6-18H,1-5H3,(H3,30,31,32,35,36).
What are the key properties of 5-methoxy-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine?
5-methoxy-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine has a molecular weight of 621.75 g/mol, XLogP of 4.71, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 139976110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).