4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-phenylpyrimidine-4,6-diamine

C28H28N6O4S2 — CID 139976484

IUPAC4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-phenylpyrimidine-4,6-diamine
SMILESCC(=NNc1cc(NN=C(C)c2ccc(S(C)(=O)=O)cc2)nc(-c2ccccc2)n1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C28H28N6O4S2/c1-19(21-10-14-24(15-11-21)39(3,35)36)31-33-26-18-27(30-28(29-26)23-8-6-5-7-9-23)34-32-20(2)22-12-16-25(17-13-22)40(4,37)38/h5-18H,1-4H3,(H2,29,30,33,34)
InChIKeyIPSJPNZYYXLJAP-UHFFFAOYSA-N
MW576.70 g/mol
LogP4.62
Rot. Bonds9

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

4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-phenylpyrimidine-4,6-diamine (PubChem CID 139976484) has the molecular formula C28H28N6O4S2 and a molecular weight of 576.70 g/mol. Its IUPAC name is 4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-phenylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-phenylpyrimidine-4,6-diamine
PubChem CID139976484
Molecular FormulaC28H28N6O4S2
Molecular Weight576.70 g/mol
Exact Mass576.16
IUPAC Name4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-phenylpyrimidine-4,6-diamine
SMILESCC(=NNc1cc(NN=C(C)c2ccc(S(C)(=O)=O)cc2)nc(-c2ccccc2)n1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C28H28N6O4S2/c1-19(21-10-14-24(15-11-21)39(3,35)36)31-33-26-18-27(30-28(29-26)23-8-6-5-7-9-23)34-32-20(2)22-12-16-25(17-13-22)40(4,37)38/h5-18H,1-4H3,(H2,29,30,33,34)
InChIKeyIPSJPNZYYXLJAP-UHFFFAOYSA-N
XLogP4.62
TPSA142.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.70
LogP ≤ 54.62
H-Bond Donors ≤ 52
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

6-methyl-N-[(E)-1-(4-methylphenyl)ethylideneamino]-2-phenylpyrimidin-4-amine
CID 5332898
N-[1-(4-fluorophenyl)ethylideneamino]-2,6-diphenylpyrimidin-4-amine
CID 2848311
4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4,6-triamine
CID 139976243
2-N-(3-chloro-4-fluorophenyl)-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]pyrimidine-2,4,6-triamine
CID 139976869
5-(3-fluorophenyl)-4-N,6-N-bis[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine
CID 11763864
4-[N-[[2-anilino-6-[2-[1-[4-(cyclopropylsulfamoyl)phenyl]ethylidene]hydrazinyl]pyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-N-cyclopropylbenzenesulfonamide
CID 139976591
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
2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]pyrimidine-2,4,6-triamine
CID 139976821
N-[1-(4-phenylphenyl)ethylideneamino]pyridin-2-amine
CID 3582287
N-[1-(4-chlorophenyl)ethylideneamino]-2-methyl-6-phenylpyrimidin-4-amine
CID 73320073

Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-phenylpyrimidine-4,6-diamine?
The IUPAC name of 4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-phenylpyrimidine-4,6-diamine (CID 139976484) is 4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-phenylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-phenylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-phenylpyrimidine-4,6-diamine is CC(=NNc1cc(NN=C(C)c2ccc(S(C)(=O)=O)cc2)nc(-c2ccccc2)n1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-phenylpyrimidine-4,6-diamine?
The InChIKey is IPSJPNZYYXLJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O4S2/c1-19(21-10-14-24(15-11-21)39(3,35)36)31-33-26-18-27(30-28(29-26)23-8-6-5-7-9-23)34-32-20(2)22-12-16-25(17-13-22)40(4,37)38/h5-18H,1-4H3,(H2,29,30,33,34).
What are the key properties of 4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-phenylpyrimidine-4,6-diamine?
4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-phenylpyrimidine-4,6-diamine has a molecular weight of 576.70 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-phenylpyrimidine-4,6-diamine is sourced from PubChem (CID 139976484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).