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

C33H35F3N6O3 — CID 25169188

IUPAC4-N-[[4-(dibenzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C33H35F3N6O3/c34-33(35,36)45-30-14-8-7-13-27(30)20-38-32-39-21-29(42(43)44)31(40-32)37-19-24-15-17-28(18-16-24)41(22-25-9-3-1-4-10-25)23-26-11-5-2-6-12-26/h1-14,21,24,28H,15-20,22-23H2,(H2,37,38,39,40)
InChIKeyYTGBBRVGRKSNFC-UHFFFAOYSA-N
MW620.68 g/mol
LogP7.57
Rot. Bonds13

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

4-N-[[4-(dibenzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 25169188) has the molecular formula C33H35F3N6O3 and a molecular weight of 620.68 g/mol. Its IUPAC name is 4-N-[[4-(dibenzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-(dibenzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID25169188
Molecular FormulaC33H35F3N6O3
Molecular Weight620.68 g/mol
Exact Mass620.27
IUPAC Name4-N-[[4-(dibenzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C33H35F3N6O3/c34-33(35,36)45-30-14-8-7-13-27(30)20-38-32-39-21-29(42(43)44)31(40-32)37-19-24-15-17-28(18-16-24)41(22-25-9-3-1-4-10-25)23-26-11-5-2-6-12-26/h1-14,21,24,28H,15-20,22-23H2,(H2,37,38,39,40)
InChIKeyYTGBBRVGRKSNFC-UHFFFAOYSA-N
XLogP7.57
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.68
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(dibenzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[4-(dibenzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (CID 25169188) is 4-N-[[4-(dibenzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[4-(dibenzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[4-(dibenzylamino)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(Cc2ccccc2)Cc2ccccc2)CC1.
What is the InChIKey of 4-N-[[4-(dibenzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is YTGBBRVGRKSNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N6O3/c34-33(35,36)45-30-14-8-7-13-27(30)20-38-32-39-21-29(42(43)44)31(40-32)37-19-24-15-17-28(18-16-24)41(22-25-9-3-1-4-10-25)23-26-11-5-2-6-12-26/h1-14,21,24,28H,15-20,22-23H2,(H2,37,38,39,40).
What are the key properties of 4-N-[[4-(dibenzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
4-N-[[4-(dibenzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 620.68 g/mol, XLogP of 7.57, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-(dibenzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 25169188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).