6-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

C31H33F3N8O3 — CID 69058748

IUPAC6-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESNc1nc(NCc2ccccc2OC(F)(F)F)nc(CC2CCC(N(Cc3ccccn3)Cc3ccccn3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C31H33F3N8O3/c32-31(33,34)45-27-10-2-1-7-22(27)18-38-30-39-26(28(42(43)44)29(35)40-30)17-21-11-13-25(14-12-21)41(19-23-8-3-5-15-36-23)20-24-9-4-6-16-37-24/h1-10,15-16,21,25H,11-14,17-20H2,(H3,35,38,39,40)
InChIKeyAYOZQLVHRKTFBR-UHFFFAOYSA-N
MW622.65 g/mol
LogP6.07
Rot. Bonds12

About 6-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

6-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 69058748) has the molecular formula C31H33F3N8O3 and a molecular weight of 622.65 g/mol. Its IUPAC name is 6-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID69058748
Molecular FormulaC31H33F3N8O3
Molecular Weight622.65 g/mol
Exact Mass622.26
IUPAC Name6-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESNc1nc(NCc2ccccc2OC(F)(F)F)nc(CC2CCC(N(Cc3ccccn3)Cc3ccccn3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C31H33F3N8O3/c32-31(33,34)45-27-10-2-1-7-22(27)18-38-30-39-26(28(42(43)44)29(35)40-30)17-21-11-13-25(14-12-21)41(19-23-8-3-5-15-36-23)20-24-9-4-6-16-37-24/h1-10,15-16,21,25H,11-14,17-20H2,(H3,35,38,39,40)
InChIKeyAYOZQLVHRKTFBR-UHFFFAOYSA-N
XLogP6.07
TPSA145.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.65
LogP ≤ 56.07
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 6-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (CID 69058748) is 6-[[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 6-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is Nc1nc(NCc2ccccc2OC(F)(F)F)nc(CC2CCC(N(Cc3ccccn3)Cc3ccccn3)CC2)c1[N+](=O)[O-].
What is the InChIKey of 6-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is AYOZQLVHRKTFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N8O3/c32-31(33,34)45-27-10-2-1-7-22(27)18-38-30-39-26(28(42(43)44)29(35)40-30)17-21-11-13-25(14-12-21)41(19-23-8-3-5-15-36-23)20-24-9-4-6-16-37-24/h1-10,15-16,21,25H,11-14,17-20H2,(H3,35,38,39,40).
What are the key properties of 6-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
6-[[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 6.07, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[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 69058748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).