5-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one

C23H27F3N6O — CID 89492759

IUPAC5-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one
SMILESNCCCN(CCCN)Cc1ccc(-c2cnc(Nc3cc(F)c(F)cc3F)[nH]c2=O)cc1
InChIInChI=1S/C23H27F3N6O/c24-18-11-20(26)21(12-19(18)25)30-23-29-13-17(22(33)31-23)16-5-3-15(4-6-16)14-32(9-1-7-27)10-2-8-28/h3-6,11-13H,1-2,7-10,14,27-28H2,(H2,29,30,31,33)
InChIKeyQUNVSPALSIEOCX-UHFFFAOYSA-N
MW460.50 g/mol
LogP3.10
Rot. Bonds11

About 5-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one

5-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one (PubChem CID 89492759) has the molecular formula C23H27F3N6O and a molecular weight of 460.50 g/mol. Its IUPAC name is 5-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one
PubChem CID89492759
Molecular FormulaC23H27F3N6O
Molecular Weight460.50 g/mol
Exact Mass460.22
IUPAC Name5-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one
SMILESNCCCN(CCCN)Cc1ccc(-c2cnc(Nc3cc(F)c(F)cc3F)[nH]c2=O)cc1
InChIInChI=1S/C23H27F3N6O/c24-18-11-20(26)21(12-19(18)25)30-23-29-13-17(22(33)31-23)16-5-3-15(4-6-16)14-32(9-1-7-27)10-2-8-28/h3-6,11-13H,1-2,7-10,14,27-28H2,(H2,29,30,31,33)
InChIKeyQUNVSPALSIEOCX-UHFFFAOYSA-N
XLogP3.10
TPSA113.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 5-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one?
The IUPAC name of 5-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one (CID 89492759) is 5-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one is NCCCN(CCCN)Cc1ccc(-c2cnc(Nc3cc(F)c(F)cc3F)[nH]c2=O)cc1.
What is the InChIKey of 5-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one?
The InChIKey is QUNVSPALSIEOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O/c24-18-11-20(26)21(12-19(18)25)30-23-29-13-17(22(33)31-23)16-5-3-15(4-6-16)14-32(9-1-7-27)10-2-8-28/h3-6,11-13H,1-2,7-10,14,27-28H2,(H2,29,30,31,33).
What are the key properties of 5-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one?
5-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one has a molecular weight of 460.50 g/mol, XLogP of 3.10, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one is sourced from PubChem (CID 89492759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).