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

C24H27F4N7O2 — CID 66581391

IUPAC1-[5-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea
SMILESNCCCN(CCCN)Cc1ccc(-c2cnc(NC(=O)Nc3cc(F)c(F)cc3F)[nH]c2=O)cc1F
InChIInChI=1S/C24H27F4N7O2/c25-17-9-14(3-4-15(17)13-35(7-1-5-29)8-2-6-30)16-12-31-23(33-22(16)36)34-24(37)32-21-11-19(27)18(26)10-20(21)28/h3-4,9-12H,1-2,5-8,13,29-30H2,(H3,31,32,33,34,36,37)
InChIKeyTYUZUQOUVXTWSM-UHFFFAOYSA-N
MW521.52 g/mol
LogP3.14
Rot. Bonds11

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

1-[5-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea (PubChem CID 66581391) has the molecular formula C24H27F4N7O2 and a molecular weight of 521.52 g/mol. Its IUPAC name is 1-[5-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[5-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea
PubChem CID66581391
Molecular FormulaC24H27F4N7O2
Molecular Weight521.52 g/mol
Exact Mass521.22
IUPAC Name1-[5-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea
SMILESNCCCN(CCCN)Cc1ccc(-c2cnc(NC(=O)Nc3cc(F)c(F)cc3F)[nH]c2=O)cc1F
InChIInChI=1S/C24H27F4N7O2/c25-17-9-14(3-4-15(17)13-35(7-1-5-29)8-2-6-30)16-12-31-23(33-22(16)36)34-24(37)32-21-11-19(27)18(26)10-20(21)28/h3-4,9-12H,1-2,5-8,13,29-30H2,(H3,31,32,33,34,36,37)
InChIKeyTYUZUQOUVXTWSM-UHFFFAOYSA-N
XLogP3.14
TPSA142.16 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.52
LogP ≤ 53.14
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-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
The IUPAC name of 1-[5-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea (CID 66581391) is 1-[5-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea.
What is the SMILES notation for 1-[5-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
The canonical SMILES for 1-[5-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea is NCCCN(CCCN)Cc1ccc(-c2cnc(NC(=O)Nc3cc(F)c(F)cc3F)[nH]c2=O)cc1F.
What is the InChIKey of 1-[5-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
The InChIKey is TYUZUQOUVXTWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4N7O2/c25-17-9-14(3-4-15(17)13-35(7-1-5-29)8-2-6-30)16-12-31-23(33-22(16)36)34-24(37)32-21-11-19(27)18(26)10-20(21)28/h3-4,9-12H,1-2,5-8,13,29-30H2,(H3,31,32,33,34,36,37).
What are the key properties of 1-[5-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
1-[5-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea has a molecular weight of 521.52 g/mol, XLogP of 3.14, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea is sourced from PubChem (CID 66581391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).