4-N-[[4-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

C25H31F3N8O3 — CID 25167578

IUPAC4-N-[[4-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCc1c(CNC2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)cnn1C
InChIInChI=1S/C25H31F3N8O3/c1-16-19(14-33-35(16)2)13-29-20-9-7-17(8-10-20)11-30-23-21(36(37)38)15-32-24(34-23)31-12-18-5-3-4-6-22(18)39-25(26,27)28/h3-6,14-15,17,20,29H,7-13H2,1-2H3,(H2,30,31,32,34)
InChIKeyJNYYMHHHSJOQHK-UHFFFAOYSA-N
MW548.57 g/mol
LogP4.70
Rot. Bonds11

About 4-N-[[4-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

4-N-[[4-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 25167578) has the molecular formula C25H31F3N8O3 and a molecular weight of 548.57 g/mol. Its IUPAC name is 4-N-[[4-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID25167578
Molecular FormulaC25H31F3N8O3
Molecular Weight548.57 g/mol
Exact Mass548.25
IUPAC Name4-N-[[4-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCc1c(CNC2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)cnn1C
InChIInChI=1S/C25H31F3N8O3/c1-16-19(14-33-35(16)2)13-29-20-9-7-17(8-10-20)11-30-23-21(36(37)38)15-32-24(34-23)31-12-18-5-3-4-6-22(18)39-25(26,27)28/h3-6,14-15,17,20,29H,7-13H2,1-2H3,(H2,30,31,32,34)
InChIKeyJNYYMHHHSJOQHK-UHFFFAOYSA-N
XLogP4.70
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.57
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-N-[[4-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[4-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (CID 25167578) is 4-N-[[4-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[4-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[4-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is Cc1c(CNC2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)cnn1C.
What is the InChIKey of 4-N-[[4-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is JNYYMHHHSJOQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N8O3/c1-16-19(14-33-35(16)2)13-29-20-9-7-17(8-10-20)11-30-23-21(36(37)38)15-32-24(34-23)31-12-18-5-3-4-6-22(18)39-25(26,27)28/h3-6,14-15,17,20,29H,7-13H2,1-2H3,(H2,30,31,32,34).
What are the key properties of 4-N-[[4-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
4-N-[[4-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 548.57 g/mol, XLogP of 4.70, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 25167578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).