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

C21H27F3N6O3 — CID 91594293

IUPAC2-N-[[4-(ethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCCNC1CCC(CN(Cc2ccccc2OC(F)(F)F)c2ncc([N+](=O)[O-])c(N)n2)CC1
InChIInChI=1S/C21H27F3N6O3/c1-2-26-16-9-7-14(8-10-16)12-29(20-27-11-17(30(31)32)19(25)28-20)13-15-5-3-4-6-18(15)33-21(22,23)24/h3-6,11,14,16,26H,2,7-10,12-13H2,1H3,(H2,25,27,28)
InChIKeyZCFITUAIXCFHHX-UHFFFAOYSA-N
MW468.48 g/mol
LogP4.04
Rot. Bonds9

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

2-N-[[4-(ethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 91594293) has the molecular formula C21H27F3N6O3 and a molecular weight of 468.48 g/mol. Its IUPAC name is 2-N-[[4-(ethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[[4-(ethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID91594293
Molecular FormulaC21H27F3N6O3
Molecular Weight468.48 g/mol
Exact Mass468.21
IUPAC Name2-N-[[4-(ethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCCNC1CCC(CN(Cc2ccccc2OC(F)(F)F)c2ncc([N+](=O)[O-])c(N)n2)CC1
InChIInChI=1S/C21H27F3N6O3/c1-2-26-16-9-7-14(8-10-16)12-29(20-27-11-17(30(31)32)19(25)28-20)13-15-5-3-4-6-18(15)33-21(22,23)24/h3-6,11,14,16,26H,2,7-10,12-13H2,1H3,(H2,25,27,28)
InChIKeyZCFITUAIXCFHHX-UHFFFAOYSA-N
XLogP4.04
TPSA119.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 54.04
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 2-N-[[4-(ethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[[4-(ethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (CID 91594293) is 2-N-[[4-(ethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[[4-(ethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[[4-(ethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is CCNC1CCC(CN(Cc2ccccc2OC(F)(F)F)c2ncc([N+](=O)[O-])c(N)n2)CC1.
What is the InChIKey of 2-N-[[4-(ethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is ZCFITUAIXCFHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N6O3/c1-2-26-16-9-7-14(8-10-16)12-29(20-27-11-17(30(31)32)19(25)28-20)13-15-5-3-4-6-18(15)33-21(22,23)24/h3-6,11,14,16,26H,2,7-10,12-13H2,1H3,(H2,25,27,28).
What are the key properties of 2-N-[[4-(ethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
2-N-[[4-(ethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 468.48 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-(ethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 91594293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).