6-N-(3-morpholin-4-ylpropyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine

C18H23F3N6O — CID 19143899

IUPAC6-N-(3-morpholin-4-ylpropyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
SMILESNc1c(NCCCN2CCOCC2)ncnc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H23F3N6O/c19-18(20,21)13-3-1-4-14(11-13)26-17-15(22)16(24-12-25-17)23-5-2-6-27-7-9-28-10-8-27/h1,3-4,11-12H,2,5-10,22H2,(H2,23,24,25,26)
InChIKeyNEZBPGFBEVNWRP-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.96
Rot. Bonds7

About 6-N-(3-morpholin-4-ylpropyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine

6-N-(3-morpholin-4-ylpropyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine (PubChem CID 19143899) has the molecular formula C18H23F3N6O and a molecular weight of 396.42 g/mol. Its IUPAC name is 6-N-(3-morpholin-4-ylpropyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-(3-morpholin-4-ylpropyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
PubChem CID19143899
Molecular FormulaC18H23F3N6O
Molecular Weight396.42 g/mol
Exact Mass396.19
IUPAC Name6-N-(3-morpholin-4-ylpropyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
SMILESNc1c(NCCCN2CCOCC2)ncnc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H23F3N6O/c19-18(20,21)13-3-1-4-14(11-13)26-17-15(22)16(24-12-25-17)23-5-2-6-27-7-9-28-10-8-27/h1,3-4,11-12H,2,5-10,22H2,(H2,23,24,25,26)
InChIKeyNEZBPGFBEVNWRP-UHFFFAOYSA-N
XLogP2.96
TPSA88.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-N-(3-morpholin-4-ylpropyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-(3-morpholin-4-ylpropyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine (CID 19143899) is 6-N-(3-morpholin-4-ylpropyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-(3-morpholin-4-ylpropyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-(3-morpholin-4-ylpropyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine is Nc1c(NCCCN2CCOCC2)ncnc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-N-(3-morpholin-4-ylpropyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine?
The InChIKey is NEZBPGFBEVNWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O/c19-18(20,21)13-3-1-4-14(11-13)26-17-15(22)16(24-12-25-17)23-5-2-6-27-7-9-28-10-8-27/h1,3-4,11-12H,2,5-10,22H2,(H2,23,24,25,26).
What are the key properties of 6-N-(3-morpholin-4-ylpropyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine?
6-N-(3-morpholin-4-ylpropyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine has a molecular weight of 396.42 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-morpholin-4-ylpropyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19143899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).