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

C25H25F3N8O2 — CID 52919273

IUPAC1-[5-[4-[[3-aminopropyl(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea
SMILESNCCCN(Cc1ccc(-c2cnc(NC(=O)Nc3cc(F)c(F)cc3F)[nH]c2=O)cc1)Cc1ncc[nH]1
InChIInChI=1S/C25H25F3N8O2/c26-18-10-20(28)21(11-19(18)27)33-25(38)35-24-32-12-17(23(37)34-24)16-4-2-15(3-5-16)13-36(9-1-6-29)14-22-30-7-8-31-22/h2-5,7-8,10-12H,1,6,9,13-14,29H2,(H,30,31)(H3,32,33,34,35,37,38)
InChIKeyNBEMPKQFNVWURA-UHFFFAOYSA-N
MW526.52 g/mol
LogP3.57
Rot. Bonds10

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

1-[5-[4-[[3-aminopropyl(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea (PubChem CID 52919273) has the molecular formula C25H25F3N8O2 and a molecular weight of 526.52 g/mol. Its IUPAC name is 1-[5-[4-[[3-aminopropyl(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[5-[4-[[3-aminopropyl(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea
PubChem CID52919273
Molecular FormulaC25H25F3N8O2
Molecular Weight526.52 g/mol
Exact Mass526.21
IUPAC Name1-[5-[4-[[3-aminopropyl(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea
SMILESNCCCN(Cc1ccc(-c2cnc(NC(=O)Nc3cc(F)c(F)cc3F)[nH]c2=O)cc1)Cc1ncc[nH]1
InChIInChI=1S/C25H25F3N8O2/c26-18-10-20(28)21(11-19(18)27)33-25(38)35-24-32-12-17(23(37)34-24)16-4-2-15(3-5-16)13-36(9-1-6-29)14-22-30-7-8-31-22/h2-5,7-8,10-12H,1,6,9,13-14,29H2,(H,30,31)(H3,32,33,34,35,37,38)
InChIKeyNBEMPKQFNVWURA-UHFFFAOYSA-N
XLogP3.57
TPSA144.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.52
LogP ≤ 53.57
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(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
The IUPAC name of 1-[5-[4-[[3-aminopropyl(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea (CID 52919273) is 1-[5-[4-[[3-aminopropyl(1H-imidazol-2-ylmethyl)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(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
The canonical SMILES for 1-[5-[4-[[3-aminopropyl(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea is NCCCN(Cc1ccc(-c2cnc(NC(=O)Nc3cc(F)c(F)cc3F)[nH]c2=O)cc1)Cc1ncc[nH]1.
What is the InChIKey of 1-[5-[4-[[3-aminopropyl(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
The InChIKey is NBEMPKQFNVWURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N8O2/c26-18-10-20(28)21(11-19(18)27)33-25(38)35-24-32-12-17(23(37)34-24)16-4-2-15(3-5-16)13-36(9-1-6-29)14-22-30-7-8-31-22/h2-5,7-8,10-12H,1,6,9,13-14,29H2,(H,30,31)(H3,32,33,34,35,37,38).
What are the key properties of 1-[5-[4-[[3-aminopropyl(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
1-[5-[4-[[3-aminopropyl(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea has a molecular weight of 526.52 g/mol, XLogP of 3.57, 10 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(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea is sourced from PubChem (CID 52919273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).