5-nitro-4-N-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

C25H28F3N7O3 — CID 25169190

IUPAC5-nitro-4-N-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2cccnc2)CC1
InChIInChI=1S/C25H28F3N7O3/c26-25(27,28)38-22-6-2-1-5-19(22)15-32-24-33-16-21(35(36)37)23(34-24)31-13-17-7-9-20(10-8-17)30-14-18-4-3-11-29-12-18/h1-6,11-12,16-17,20,30H,7-10,13-15H2,(H2,31,32,33,34)
InChIKeyIYJFCDWEMDWBAL-UHFFFAOYSA-N
MW531.54 g/mol
LogP5.05
Rot. Bonds11

About 5-nitro-4-N-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

5-nitro-4-N-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 25169190) has the molecular formula C25H28F3N7O3 and a molecular weight of 531.54 g/mol. Its IUPAC name is 5-nitro-4-N-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-nitro-4-N-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID25169190
Molecular FormulaC25H28F3N7O3
Molecular Weight531.54 g/mol
Exact Mass531.22
IUPAC Name5-nitro-4-N-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2cccnc2)CC1
InChIInChI=1S/C25H28F3N7O3/c26-25(27,28)38-22-6-2-1-5-19(22)15-32-24-33-16-21(35(36)37)23(34-24)31-13-17-7-9-20(10-8-17)30-14-18-4-3-11-29-12-18/h1-6,11-12,16-17,20,30H,7-10,13-15H2,(H2,31,32,33,34)
InChIKeyIYJFCDWEMDWBAL-UHFFFAOYSA-N
XLogP5.05
TPSA127.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.54
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 5-nitro-4-N-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-nitro-4-N-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (CID 25169190) is 5-nitro-4-N-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-nitro-4-N-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-nitro-4-N-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2cccnc2)CC1.
What is the InChIKey of 5-nitro-4-N-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is IYJFCDWEMDWBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O3/c26-25(27,28)38-22-6-2-1-5-19(22)15-32-24-33-16-21(35(36)37)23(34-24)31-13-17-7-9-20(10-8-17)30-14-18-4-3-11-29-12-18/h1-6,11-12,16-17,20,30H,7-10,13-15H2,(H2,31,32,33,34).
What are the key properties of 5-nitro-4-N-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
5-nitro-4-N-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 531.54 g/mol, XLogP of 5.05, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-N-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 25169190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).