5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine

C26H27F6N7O3 — CID 25167444

IUPAC5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C26H27F6N7O3/c27-25(28,29)22-10-7-17(13-34-22)12-33-19-8-5-16(6-9-19)11-35-23-20(39(40)41)15-37-24(38-23)36-14-18-3-1-2-4-21(18)42-26(30,31)32/h1-4,7,10,13,15-16,19,33H,5-6,8-9,11-12,14H2,(H2,35,36,37,38)
InChIKeyJSGUNDSERIVPAF-UHFFFAOYSA-N
MW599.54 g/mol
LogP6.07
Rot. Bonds11

About 5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine

5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine (PubChem CID 25167444) has the molecular formula C26H27F6N7O3 and a molecular weight of 599.54 g/mol. Its IUPAC name is 5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine
PubChem CID25167444
Molecular FormulaC26H27F6N7O3
Molecular Weight599.54 g/mol
Exact Mass599.21
IUPAC Name5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C26H27F6N7O3/c27-25(28,29)22-10-7-17(13-34-22)12-33-19-8-5-16(6-9-19)11-35-23-20(39(40)41)15-37-24(38-23)36-14-18-3-1-2-4-21(18)42-26(30,31)32/h1-4,7,10,13,15-16,19,33H,5-6,8-9,11-12,14H2,(H2,35,36,37,38)
InChIKeyJSGUNDSERIVPAF-UHFFFAOYSA-N
XLogP6.07
TPSA127.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.54
LogP ≤ 56.07
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'}

Analyze 5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine (CID 25167444) is 5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine is O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2ccc(C(F)(F)F)nc2)CC1.
What is the InChIKey of 5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is JSGUNDSERIVPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F6N7O3/c27-25(28,29)22-10-7-17(13-34-22)12-33-19-8-5-16(6-9-19)11-35-23-20(39(40)41)15-37-24(38-23)36-14-18-3-1-2-4-21(18)42-26(30,31)32/h1-4,7,10,13,15-16,19,33H,5-6,8-9,11-12,14H2,(H2,35,36,37,38).
What are the key properties of 5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine?
5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 599.54 g/mol, XLogP of 6.07, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 25167444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).