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

C21H20F4N6O2 — CID 66581368

IUPAC1-[5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea
SMILESNCCCNCc1ccc(-c2cnc(NC(=O)Nc3cc(F)c(F)cc3F)[nH]c2=O)c(F)c1
InChIInChI=1S/C21H20F4N6O2/c22-14-6-11(9-27-5-1-4-26)2-3-12(14)13-10-28-20(30-19(13)32)31-21(33)29-18-8-16(24)15(23)7-17(18)25/h2-3,6-8,10,27H,1,4-5,9,26H2,(H3,28,29,30,31,32,33)
InChIKeyRKAHLOFHBQICMC-UHFFFAOYSA-N
MW464.42 g/mol
LogP3.08
Rot. Bonds8

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

1-[5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea (PubChem CID 66581368) has the molecular formula C21H20F4N6O2 and a molecular weight of 464.42 g/mol. Its IUPAC name is 1-[5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea
PubChem CID66581368
Molecular FormulaC21H20F4N6O2
Molecular Weight464.42 g/mol
Exact Mass464.16
IUPAC Name1-[5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea
SMILESNCCCNCc1ccc(-c2cnc(NC(=O)Nc3cc(F)c(F)cc3F)[nH]c2=O)c(F)c1
InChIInChI=1S/C21H20F4N6O2/c22-14-6-11(9-27-5-1-4-26)2-3-12(14)13-10-28-20(30-19(13)32)31-21(33)29-18-8-16(24)15(23)7-17(18)25/h2-3,6-8,10,27H,1,4-5,9,26H2,(H3,28,29,30,31,32,33)
InChIKeyRKAHLOFHBQICMC-UHFFFAOYSA-N
XLogP3.08
TPSA124.93 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 53.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-aminopropylamino)methyl]-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
The IUPAC name of 1-[5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea (CID 66581368) is 1-[5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea.
What is the SMILES notation for 1-[5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
The canonical SMILES for 1-[5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea is NCCCNCc1ccc(-c2cnc(NC(=O)Nc3cc(F)c(F)cc3F)[nH]c2=O)c(F)c1.
What is the InChIKey of 1-[5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
The InChIKey is RKAHLOFHBQICMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N6O2/c22-14-6-11(9-27-5-1-4-26)2-3-12(14)13-10-28-20(30-19(13)32)31-21(33)29-18-8-16(24)15(23)7-17(18)25/h2-3,6-8,10,27H,1,4-5,9,26H2,(H3,28,29,30,31,32,33).
What are the key properties of 1-[5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
1-[5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea has a molecular weight of 464.42 g/mol, XLogP of 3.08, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea is sourced from PubChem (CID 66581368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).