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

C26H27F6N7O3 — CID 87762649

IUPAC5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2cccnc2C(F)(F)F)CC1
InChIInChI=1S/C26H27F6N7O3/c27-25(28,29)22-18(5-3-11-33-22)14-34-19-9-7-16(8-10-19)12-35-23-20(39(40)41)15-37-24(38-23)36-13-17-4-1-2-6-21(17)42-26(30,31)32/h1-6,11,15-16,19,34H,7-10,12-14H2,(H2,35,36,37,38)
InChIKeyCMRCPGISQKIMAU-UHFFFAOYSA-N
MW599.54 g/mol
LogP6.07
Rot. Bonds11

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

5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine (PubChem CID 87762649) 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-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine
PubChem CID87762649
Molecular FormulaC26H27F6N7O3
Molecular Weight599.54 g/mol
Exact Mass599.21
IUPAC Name5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2cccnc2C(F)(F)F)CC1
InChIInChI=1S/C26H27F6N7O3/c27-25(28,29)22-18(5-3-11-33-22)14-34-19-9-7-16(8-10-19)12-35-23-20(39(40)41)15-37-24(38-23)36-13-17-4-1-2-6-21(17)42-26(30,31)32/h1-6,11,15-16,19,34H,7-10,12-14H2,(H2,35,36,37,38)
InChIKeyCMRCPGISQKIMAU-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-[[2-(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-[[2-(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-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine (CID 87762649) is 5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[2-(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-[[2-(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-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine is O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2cccnc2C(F)(F)F)CC1.
What is the InChIKey of 5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is CMRCPGISQKIMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F6N7O3/c27-25(28,29)22-18(5-3-11-33-22)14-34-19-9-7-16(8-10-19)12-35-23-20(39(40)41)15-37-24(38-23)36-13-17-4-1-2-6-21(17)42-26(30,31)32/h1-6,11,15-16,19,34H,7-10,12-14H2,(H2,35,36,37,38).
What are the key properties of 5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine?
5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[2-(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-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 87762649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).