6-[[4-[(4-chloro-1-methylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

C24H28ClF3N8O3 — CID 69057949

IUPAC6-[[4-[(4-chloro-1-methylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCn1cc(Cl)c(CNC2CCC(Cc3nc(NCc4ccccc4OC(F)(F)F)nc(N)c3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C24H28ClF3N8O3/c1-35-13-17(25)19(34-35)12-30-16-8-6-14(7-9-16)10-18-21(36(37)38)22(29)33-23(32-18)31-11-15-4-2-3-5-20(15)39-24(26,27)28/h2-5,13-14,16,30H,6-12H2,1H3,(H3,29,31,32,33)
InChIKeyXHRLNBBKICGGNQ-UHFFFAOYSA-N
MW568.99 g/mol
LogP4.76
Rot. Bonds10

About 6-[[4-[(4-chloro-1-methylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

6-[[4-[(4-chloro-1-methylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 69057949) has the molecular formula C24H28ClF3N8O3 and a molecular weight of 568.99 g/mol. Its IUPAC name is 6-[[4-[(4-chloro-1-methylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[[4-[(4-chloro-1-methylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID69057949
Molecular FormulaC24H28ClF3N8O3
Molecular Weight568.99 g/mol
Exact Mass568.19
IUPAC Name6-[[4-[(4-chloro-1-methylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCn1cc(Cl)c(CNC2CCC(Cc3nc(NCc4ccccc4OC(F)(F)F)nc(N)c3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C24H28ClF3N8O3/c1-35-13-17(25)19(34-35)12-30-16-8-6-14(7-9-16)10-18-21(36(37)38)22(29)33-23(32-18)31-11-15-4-2-3-5-20(15)39-24(26,27)28/h2-5,13-14,16,30H,6-12H2,1H3,(H3,29,31,32,33)
InChIKeyXHRLNBBKICGGNQ-UHFFFAOYSA-N
XLogP4.76
TPSA146.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.99
LogP ≤ 54.76
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 6-[[4-[(4-chloro-1-methylpyrazol-3-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 6-[[4-[(4-chloro-1-methylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-[[4-[(4-chloro-1-methylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (CID 69057949) is 6-[[4-[(4-chloro-1-methylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-[[4-[(4-chloro-1-methylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-[[4-[(4-chloro-1-methylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is Cn1cc(Cl)c(CNC2CCC(Cc3nc(NCc4ccccc4OC(F)(F)F)nc(N)c3[N+](=O)[O-])CC2)n1.
What is the InChIKey of 6-[[4-[(4-chloro-1-methylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is XHRLNBBKICGGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF3N8O3/c1-35-13-17(25)19(34-35)12-30-16-8-6-14(7-9-16)10-18-21(36(37)38)22(29)33-23(32-18)31-11-15-4-2-3-5-20(15)39-24(26,27)28/h2-5,13-14,16,30H,6-12H2,1H3,(H3,29,31,32,33).
What are the key properties of 6-[[4-[(4-chloro-1-methylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
6-[[4-[(4-chloro-1-methylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 568.99 g/mol, XLogP of 4.76, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(4-chloro-1-methylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 69057949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).