1-[5-[4-[[3-aminopropyl(3-hydroxypropyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea

C24H27F3N6O3 — CID 66581424

IUPAC1-[5-[4-[[3-aminopropyl(3-hydroxypropyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea
SMILESNCCCN(CCCO)Cc1ccc(-c2cnc(NC(=O)Nc3cc(F)c(F)cc3F)[nH]c2=O)cc1
InChIInChI=1S/C24H27F3N6O3/c25-18-11-20(27)21(12-19(18)26)30-24(36)32-23-29-13-17(22(35)31-23)16-5-3-15(4-6-16)14-33(8-1-7-28)9-2-10-34/h3-6,11-13,34H,1-2,7-10,14,28H2,(H3,29,30,31,32,35,36)
InChIKeyIDGDIAMZCZLPJG-UHFFFAOYSA-N
MW504.51 g/mol
LogP3.03
Rot. Bonds11

About 1-[5-[4-[[3-aminopropyl(3-hydroxypropyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea

1-[5-[4-[[3-aminopropyl(3-hydroxypropyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea (PubChem CID 66581424) has the molecular formula C24H27F3N6O3 and a molecular weight of 504.51 g/mol. Its IUPAC name is 1-[5-[4-[[3-aminopropyl(3-hydroxypropyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[5-[4-[[3-aminopropyl(3-hydroxypropyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea
PubChem CID66581424
Molecular FormulaC24H27F3N6O3
Molecular Weight504.51 g/mol
Exact Mass504.21
IUPAC Name1-[5-[4-[[3-aminopropyl(3-hydroxypropyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea
SMILESNCCCN(CCCO)Cc1ccc(-c2cnc(NC(=O)Nc3cc(F)c(F)cc3F)[nH]c2=O)cc1
InChIInChI=1S/C24H27F3N6O3/c25-18-11-20(27)21(12-19(18)26)30-24(36)32-23-29-13-17(22(35)31-23)16-5-3-15(4-6-16)14-33(8-1-7-28)9-2-10-34/h3-6,11-13,34H,1-2,7-10,14,28H2,(H3,29,30,31,32,35,36)
InChIKeyIDGDIAMZCZLPJG-UHFFFAOYSA-N
XLogP3.03
TPSA136.37 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 53.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[[3-aminopropyl(3-hydroxypropyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
The IUPAC name of 1-[5-[4-[[3-aminopropyl(3-hydroxypropyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea (CID 66581424) is 1-[5-[4-[[3-aminopropyl(3-hydroxypropyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea.
What is the SMILES notation for 1-[5-[4-[[3-aminopropyl(3-hydroxypropyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
The canonical SMILES for 1-[5-[4-[[3-aminopropyl(3-hydroxypropyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea is NCCCN(CCCO)Cc1ccc(-c2cnc(NC(=O)Nc3cc(F)c(F)cc3F)[nH]c2=O)cc1.
What is the InChIKey of 1-[5-[4-[[3-aminopropyl(3-hydroxypropyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
The InChIKey is IDGDIAMZCZLPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O3/c25-18-11-20(27)21(12-19(18)26)30-24(36)32-23-29-13-17(22(35)31-23)16-5-3-15(4-6-16)14-33(8-1-7-28)9-2-10-34/h3-6,11-13,34H,1-2,7-10,14,28H2,(H3,29,30,31,32,35,36).
What are the key properties of 1-[5-[4-[[3-aminopropyl(3-hydroxypropyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
1-[5-[4-[[3-aminopropyl(3-hydroxypropyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea has a molecular weight of 504.51 g/mol, XLogP of 3.03, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[[3-aminopropyl(3-hydroxypropyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea is sourced from PubChem (CID 66581424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).