6-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-nitro-2-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine

C22H23F3N6O2S — CID 68799539

IUPAC6-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-nitro-2-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCN(C)Cc1ccc(Cc2nc(NCc3ccccc3SC(F)(F)F)nc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H23F3N6O2S/c1-30(2)13-15-9-7-14(8-10-15)11-17-19(31(32)33)20(26)29-21(28-17)27-12-16-5-3-4-6-18(16)34-22(23,24)25/h3-10H,11-13H2,1-2H3,(H3,26,27,28,29)
InChIKeyKBWDLNHQNRGESN-UHFFFAOYSA-N
MW492.53 g/mol
LogP4.84
Rot. Bonds9

About 6-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-nitro-2-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine

6-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-nitro-2-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 68799539) has the molecular formula C22H23F3N6O2S and a molecular weight of 492.53 g/mol. Its IUPAC name is 6-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-nitro-2-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-nitro-2-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID68799539
Molecular FormulaC22H23F3N6O2S
Molecular Weight492.53 g/mol
Exact Mass492.16
IUPAC Name6-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-nitro-2-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCN(C)Cc1ccc(Cc2nc(NCc3ccccc3SC(F)(F)F)nc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H23F3N6O2S/c1-30(2)13-15-9-7-14(8-10-15)11-17-19(31(32)33)20(26)29-21(28-17)27-12-16-5-3-4-6-18(16)34-22(23,24)25/h3-10H,11-13H2,1-2H3,(H3,26,27,28,29)
InChIKeyKBWDLNHQNRGESN-UHFFFAOYSA-N
XLogP4.84
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-nitro-2-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-nitro-2-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine (CID 68799539) is 6-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-nitro-2-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-nitro-2-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-nitro-2-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine is CN(C)Cc1ccc(Cc2nc(NCc3ccccc3SC(F)(F)F)nc(N)c2[N+](=O)[O-])cc1.
What is the InChIKey of 6-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-nitro-2-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is KBWDLNHQNRGESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O2S/c1-30(2)13-15-9-7-14(8-10-15)11-17-19(31(32)33)20(26)29-21(28-17)27-12-16-5-3-4-6-18(16)34-22(23,24)25/h3-10H,11-13H2,1-2H3,(H3,26,27,28,29).
What are the key properties of 6-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-nitro-2-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine?
6-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-nitro-2-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 492.53 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-nitro-2-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 68799539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).