N-(6-morpholin-4-yl-3-pyridinyl)-5-nitro-4-[4-(trifluoromethyl)phenoxy]pyrimidin-2-amine

C20H17F3N6O4 — CID 162395170

IUPACN-(6-morpholin-4-yl-3-pyridinyl)-5-nitro-4-[4-(trifluoromethyl)phenoxy]pyrimidin-2-amine
SMILESO=[N+]([O-])c1cnc(Nc2ccc(N3CCOCC3)nc2)nc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N6O4/c21-20(22,23)13-1-4-15(5-2-13)33-18-16(29(30)31)12-25-19(27-18)26-14-3-6-17(24-11-14)28-7-9-32-10-8-28/h1-6,11-12H,7-10H2,(H,25,26,27)
InChIKeyVEDJSBISELXEBG-UHFFFAOYSA-N
MW462.39 g/mol
LogP4.17
Rot. Bonds6

About N-(6-morpholin-4-yl-3-pyridinyl)-5-nitro-4-[4-(trifluoromethyl)phenoxy]pyrimidin-2-amine

N-(6-morpholin-4-yl-3-pyridinyl)-5-nitro-4-[4-(trifluoromethyl)phenoxy]pyrimidin-2-amine (PubChem CID 162395170) has the molecular formula C20H17F3N6O4 and a molecular weight of 462.39 g/mol. Its IUPAC name is N-(6-morpholin-4-yl-3-pyridinyl)-5-nitro-4-[4-(trifluoromethyl)phenoxy]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(6-morpholin-4-yl-3-pyridinyl)-5-nitro-4-[4-(trifluoromethyl)phenoxy]pyrimidin-2-amine
PubChem CID162395170
Molecular FormulaC20H17F3N6O4
Molecular Weight462.39 g/mol
Exact Mass462.13
IUPAC NameN-(6-morpholin-4-yl-3-pyridinyl)-5-nitro-4-[4-(trifluoromethyl)phenoxy]pyrimidin-2-amine
SMILESO=[N+]([O-])c1cnc(Nc2ccc(N3CCOCC3)nc2)nc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N6O4/c21-20(22,23)13-1-4-15(5-2-13)33-18-16(29(30)31)12-25-19(27-18)26-14-3-6-17(24-11-14)28-7-9-32-10-8-28/h1-6,11-12H,7-10H2,(H,25,26,27)
InChIKeyVEDJSBISELXEBG-UHFFFAOYSA-N
XLogP4.17
TPSA115.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 54.17
H-Bond Donors ≤ 51
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 N-(6-morpholin-4-yl-3-pyridinyl)-5-nitro-4-[4-(trifluoromethyl)phenoxy]pyrimidin-2-amine?
The IUPAC name of N-(6-morpholin-4-yl-3-pyridinyl)-5-nitro-4-[4-(trifluoromethyl)phenoxy]pyrimidin-2-amine (CID 162395170) is N-(6-morpholin-4-yl-3-pyridinyl)-5-nitro-4-[4-(trifluoromethyl)phenoxy]pyrimidin-2-amine.
What is the SMILES notation for N-(6-morpholin-4-yl-3-pyridinyl)-5-nitro-4-[4-(trifluoromethyl)phenoxy]pyrimidin-2-amine?
The canonical SMILES for N-(6-morpholin-4-yl-3-pyridinyl)-5-nitro-4-[4-(trifluoromethyl)phenoxy]pyrimidin-2-amine is O=[N+]([O-])c1cnc(Nc2ccc(N3CCOCC3)nc2)nc1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(6-morpholin-4-yl-3-pyridinyl)-5-nitro-4-[4-(trifluoromethyl)phenoxy]pyrimidin-2-amine?
The InChIKey is VEDJSBISELXEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O4/c21-20(22,23)13-1-4-15(5-2-13)33-18-16(29(30)31)12-25-19(27-18)26-14-3-6-17(24-11-14)28-7-9-32-10-8-28/h1-6,11-12H,7-10H2,(H,25,26,27).
What are the key properties of N-(6-morpholin-4-yl-3-pyridinyl)-5-nitro-4-[4-(trifluoromethyl)phenoxy]pyrimidin-2-amine?
N-(6-morpholin-4-yl-3-pyridinyl)-5-nitro-4-[4-(trifluoromethyl)phenoxy]pyrimidin-2-amine has a molecular weight of 462.39 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-morpholin-4-yl-3-pyridinyl)-5-nitro-4-[4-(trifluoromethyl)phenoxy]pyrimidin-2-amine is sourced from PubChem (CID 162395170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).