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

C25H26Cl2F3N7O3 — CID 69061047

IUPAC6-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESNc1nc(NCc2ccccc2OC(F)(F)F)nc(CC2CCC(NCc3c(Cl)cncc3Cl)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C25H26Cl2F3N7O3/c26-18-12-32-13-19(27)17(18)11-33-16-7-5-14(6-8-16)9-20-22(37(38)39)23(31)36-24(35-20)34-10-15-3-1-2-4-21(15)40-25(28,29)30/h1-4,12-14,16,33H,5-11H2,(H3,31,34,35,36)
InChIKeySFDAWDIFRLVFMD-UHFFFAOYSA-N
MW600.43 g/mol
LogP6.07
Rot. Bonds10

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

6-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 69061047) has the molecular formula C25H26Cl2F3N7O3 and a molecular weight of 600.43 g/mol. Its IUPAC name is 6-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID69061047
Molecular FormulaC25H26Cl2F3N7O3
Molecular Weight600.43 g/mol
Exact Mass599.14
IUPAC Name6-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESNc1nc(NCc2ccccc2OC(F)(F)F)nc(CC2CCC(NCc3c(Cl)cncc3Cl)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C25H26Cl2F3N7O3/c26-18-12-32-13-19(27)17(18)11-33-16-7-5-14(6-8-16)9-20-22(37(38)39)23(31)36-24(35-20)34-10-15-3-1-2-4-21(15)40-25(28,29)30/h1-4,12-14,16,33H,5-11H2,(H3,31,34,35,36)
InChIKeySFDAWDIFRLVFMD-UHFFFAOYSA-N
XLogP6.07
TPSA141.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.43
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[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 6-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (CID 69061047) is 6-[[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 6-[[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 6-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is Nc1nc(NCc2ccccc2OC(F)(F)F)nc(CC2CCC(NCc3c(Cl)cncc3Cl)CC2)c1[N+](=O)[O-].
What is the InChIKey of 6-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is SFDAWDIFRLVFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2F3N7O3/c26-18-12-32-13-19(27)17(18)11-33-16-7-5-14(6-8-16)9-20-22(37(38)39)23(31)36-24(35-20)34-10-15-3-1-2-4-21(15)40-25(28,29)30/h1-4,12-14,16,33H,5-11H2,(H3,31,34,35,36).
What are the key properties of 6-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
6-[[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 6.07, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[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 69061047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).