4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

C31H33F3N8O3 — CID 25169191

IUPAC4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N(Cc2ccccn2)Cc2ccccn2)CC1
InChIInChI=1S/C31H33F3N8O3/c32-31(33,34)45-28-10-2-1-7-23(28)18-38-30-39-19-27(42(43)44)29(40-30)37-17-22-11-13-26(14-12-22)41(20-24-8-3-5-15-35-24)21-25-9-4-6-16-36-25/h1-10,15-16,19,22,26H,11-14,17-18,20-21H2,(H2,37,38,39,40)
InChIKeyOJESDOGLRJJZJO-UHFFFAOYSA-N
MW622.65 g/mol
LogP6.36
Rot. Bonds13

About 4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 25169191) has the molecular formula C31H33F3N8O3 and a molecular weight of 622.65 g/mol. Its IUPAC name is 4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID25169191
Molecular FormulaC31H33F3N8O3
Molecular Weight622.65 g/mol
Exact Mass622.26
IUPAC Name4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N(Cc2ccccn2)Cc2ccccn2)CC1
InChIInChI=1S/C31H33F3N8O3/c32-31(33,34)45-28-10-2-1-7-23(28)18-38-30-39-19-27(42(43)44)29(40-30)37-17-22-11-13-26(14-12-22)41(20-24-8-3-5-15-35-24)21-25-9-4-6-16-36-25/h1-10,15-16,19,22,26H,11-14,17-18,20-21H2,(H2,37,38,39,40)
InChIKeyOJESDOGLRJJZJO-UHFFFAOYSA-N
XLogP6.36
TPSA131.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.65
LogP ≤ 56.36
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (CID 25169191) is 4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N(Cc2ccccn2)Cc2ccccn2)CC1.
What is the InChIKey of 4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is OJESDOGLRJJZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N8O3/c32-31(33,34)45-28-10-2-1-7-23(28)18-38-30-39-19-27(42(43)44)29(40-30)37-17-22-11-13-26(14-12-22)41(20-24-8-3-5-15-35-24)21-25-9-4-6-16-36-25/h1-10,15-16,19,22,26H,11-14,17-18,20-21H2,(H2,37,38,39,40).
What are the key properties of 4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 622.65 g/mol, XLogP of 6.36, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 25169191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).