4-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

C25H30F3N7O4 — CID 25167577

IUPAC4-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCc1noc(C)c1CNC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C25H30F3N7O4/c1-15-20(16(2)39-34-15)13-29-19-9-7-17(8-10-19)11-30-23-21(35(36)37)14-32-24(33-23)31-12-18-5-3-4-6-22(18)38-25(26,27)28/h3-6,14,17,19,29H,7-13H2,1-2H3,(H2,30,31,32,33)
InChIKeyCFJNWUWXVSQSJX-UHFFFAOYSA-N
MW549.55 g/mol
LogP5.26
Rot. Bonds11

About 4-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

4-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 25167577) has the molecular formula C25H30F3N7O4 and a molecular weight of 549.55 g/mol. Its IUPAC name is 4-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID25167577
Molecular FormulaC25H30F3N7O4
Molecular Weight549.55 g/mol
Exact Mass549.23
IUPAC Name4-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCc1noc(C)c1CNC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C25H30F3N7O4/c1-15-20(16(2)39-34-15)13-29-19-9-7-17(8-10-19)11-30-23-21(35(36)37)14-32-24(33-23)31-12-18-5-3-4-6-22(18)38-25(26,27)28/h3-6,14,17,19,29H,7-13H2,1-2H3,(H2,30,31,32,33)
InChIKeyCFJNWUWXVSQSJX-UHFFFAOYSA-N
XLogP5.26
TPSA140.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.55
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-dimethyl-1,2-oxazol-4-yl)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-dimethyl-1,2-oxazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (CID 25167577) is 4-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)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-dimethyl-1,2-oxazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is Cc1noc(C)c1CNC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is CFJNWUWXVSQSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7O4/c1-15-20(16(2)39-34-15)13-29-19-9-7-17(8-10-19)11-30-23-21(35(36)37)14-32-24(33-23)31-12-18-5-3-4-6-22(18)38-25(26,27)28/h3-6,14,17,19,29H,7-13H2,1-2H3,(H2,30,31,32,33).
What are the key properties of 4-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
4-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 549.55 g/mol, XLogP of 5.26, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 25167577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).