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

C25H26Cl2F3N7O3 — CID 25167443

IUPAC4-N-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C25H26Cl2F3N7O3/c26-19-12-31-13-20(27)18(19)11-32-17-7-5-15(6-8-17)9-33-23-21(37(38)39)14-35-24(36-23)34-10-16-3-1-2-4-22(16)40-25(28,29)30/h1-4,12-15,17,32H,5-11H2,(H2,33,34,35,36)
InChIKeyIKCFZBQKXLGPHL-UHFFFAOYSA-N
MW600.43 g/mol
LogP6.36
Rot. Bonds11

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

4-N-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 25167443) has the molecular formula C25H26Cl2F3N7O3 and a molecular weight of 600.43 g/mol. Its IUPAC name is 4-N-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID25167443
Molecular FormulaC25H26Cl2F3N7O3
Molecular Weight600.43 g/mol
Exact Mass599.14
IUPAC Name4-N-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C25H26Cl2F3N7O3/c26-19-12-31-13-20(27)18(19)11-32-17-7-5-15(6-8-17)9-33-23-21(37(38)39)14-35-24(36-23)34-10-16-3-1-2-4-22(16)40-25(28,29)30/h1-4,12-15,17,32H,5-11H2,(H2,33,34,35,36)
InChIKeyIKCFZBQKXLGPHL-UHFFFAOYSA-N
XLogP6.36
TPSA127.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.43
LogP ≤ 56.36
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 4-N-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (CID 25167443) is 4-N-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2c(Cl)cncc2Cl)CC1.
What is the InChIKey of 4-N-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is IKCFZBQKXLGPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2F3N7O3/c26-19-12-31-13-20(27)18(19)11-32-17-7-5-15(6-8-17)9-33-23-21(37(38)39)14-35-24(36-23)34-10-16-3-1-2-4-22(16)40-25(28,29)30/h1-4,12-15,17,32H,5-11H2,(H2,33,34,35,36).
What are the key properties of 4-N-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
4-N-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 600.43 g/mol, XLogP of 6.36, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 25167443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).