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

C26H29F3N6O2 — CID 52919270

IUPAC1-[5-[4-[[3-aminopropyl(3-methylbut-2-enyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea
SMILESCC(C)=CCN(CCCN)Cc1ccc(-c2cnc(NC(=O)Nc3cc(F)c(F)cc3F)[nH]c2=O)cc1
InChIInChI=1S/C26H29F3N6O2/c1-16(2)8-11-35(10-3-9-30)15-17-4-6-18(7-5-17)19-14-31-25(33-24(19)36)34-26(37)32-23-13-21(28)20(27)12-22(23)29/h4-8,12-14H,3,9-11,15,30H2,1-2H3,(H3,31,32,33,34,36,37)
InChIKeyGNTBZFPLAHVURI-UHFFFAOYSA-N
MW514.55 g/mol
LogP4.62
Rot. Bonds10

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

1-[5-[4-[[3-aminopropyl(3-methylbut-2-enyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea (PubChem CID 52919270) has the molecular formula C26H29F3N6O2 and a molecular weight of 514.55 g/mol. Its IUPAC name is 1-[5-[4-[[3-aminopropyl(3-methylbut-2-enyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[5-[4-[[3-aminopropyl(3-methylbut-2-enyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea
PubChem CID52919270
Molecular FormulaC26H29F3N6O2
Molecular Weight514.55 g/mol
Exact Mass514.23
IUPAC Name1-[5-[4-[[3-aminopropyl(3-methylbut-2-enyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea
SMILESCC(C)=CCN(CCCN)Cc1ccc(-c2cnc(NC(=O)Nc3cc(F)c(F)cc3F)[nH]c2=O)cc1
InChIInChI=1S/C26H29F3N6O2/c1-16(2)8-11-35(10-3-9-30)15-17-4-6-18(7-5-17)19-14-31-25(33-24(19)36)34-26(37)32-23-13-21(28)20(27)12-22(23)29/h4-8,12-14H,3,9-11,15,30H2,1-2H3,(H3,31,32,33,34,36,37)
InChIKeyGNTBZFPLAHVURI-UHFFFAOYSA-N
XLogP4.62
TPSA116.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[[3-aminopropyl(3-methylbut-2-enyl)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-methylbut-2-enyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea (CID 52919270) is 1-[5-[4-[[3-aminopropyl(3-methylbut-2-enyl)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-methylbut-2-enyl)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-methylbut-2-enyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea is CC(C)=CCN(CCCN)Cc1ccc(-c2cnc(NC(=O)Nc3cc(F)c(F)cc3F)[nH]c2=O)cc1.
What is the InChIKey of 1-[5-[4-[[3-aminopropyl(3-methylbut-2-enyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
The InChIKey is GNTBZFPLAHVURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O2/c1-16(2)8-11-35(10-3-9-30)15-17-4-6-18(7-5-17)19-14-31-25(33-24(19)36)34-26(37)32-23-13-21(28)20(27)12-22(23)29/h4-8,12-14H,3,9-11,15,30H2,1-2H3,(H3,31,32,33,34,36,37).
What are the key properties of 1-[5-[4-[[3-aminopropyl(3-methylbut-2-enyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
1-[5-[4-[[3-aminopropyl(3-methylbut-2-enyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea has a molecular weight of 514.55 g/mol, XLogP of 4.62, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[[3-aminopropyl(3-methylbut-2-enyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea is sourced from PubChem (CID 52919270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).