4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine

C19H22F3N5O4 — CID 59845671

IUPAC4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine
SMILESNC1CCC(COc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H22F3N5O4/c20-19(21,22)31-16-4-2-1-3-13(16)9-24-18-25-10-15(27(28)29)17(26-18)30-11-12-5-7-14(23)8-6-12/h1-4,10,12,14H,5-9,11,23H2,(H,24,25,26)
InChIKeyXWXYNUNIEWSIJX-UHFFFAOYSA-N
MW441.41 g/mol
LogP3.79
Rot. Bonds8

About 4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine

4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine (PubChem CID 59845671) has the molecular formula C19H22F3N5O4 and a molecular weight of 441.41 g/mol. Its IUPAC name is 4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine
PubChem CID59845671
Molecular FormulaC19H22F3N5O4
Molecular Weight441.41 g/mol
Exact Mass441.16
IUPAC Name4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine
SMILESNC1CCC(COc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H22F3N5O4/c20-19(21,22)31-16-4-2-1-3-13(16)9-24-18-25-10-15(27(28)29)17(26-18)30-11-12-5-7-14(23)8-6-12/h1-4,10,12,14H,5-9,11,23H2,(H,24,25,26)
InChIKeyXWXYNUNIEWSIJX-UHFFFAOYSA-N
XLogP3.79
TPSA125.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine?
The IUPAC name of 4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine (CID 59845671) is 4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine?
The canonical SMILES for 4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine is NC1CCC(COc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine?
The InChIKey is XWXYNUNIEWSIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O4/c20-19(21,22)31-16-4-2-1-3-13(16)9-24-18-25-10-15(27(28)29)17(26-18)30-11-12-5-7-14(23)8-6-12/h1-4,10,12,14H,5-9,11,23H2,(H,24,25,26).
What are the key properties of 4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine?
4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine has a molecular weight of 441.41 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 59845671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).