4-[[4-[6-oxo-2-[(2,4,5-trifluorophenyl)carbamoylamino]-1H-pyrimidin-5-yl]phenyl]methylamino]butanoic acid

C22H20F3N5O4 — CID 52919274

IUPAC4-[[4-[6-oxo-2-[(2,4,5-trifluorophenyl)carbamoylamino]-1H-pyrimidin-5-yl]phenyl]methylamino]butanoic acid
SMILESO=C(O)CCCNCc1ccc(-c2cnc(NC(=O)Nc3cc(F)c(F)cc3F)[nH]c2=O)cc1
InChIInChI=1S/C22H20F3N5O4/c23-15-8-17(25)18(9-16(15)24)28-22(34)30-21-27-11-14(20(33)29-21)13-5-3-12(4-6-13)10-26-7-1-2-19(31)32/h3-6,8-9,11,26H,1-2,7,10H2,(H,31,32)(H3,27,28,29,30,33,34)
InChIKeyAEYNHKQJOILKMC-UHFFFAOYSA-N
MW475.43 g/mol
LogP3.45
Rot. Bonds9

About 4-[[4-[6-oxo-2-[(2,4,5-trifluorophenyl)carbamoylamino]-1H-pyrimidin-5-yl]phenyl]methylamino]butanoic acid

4-[[4-[6-oxo-2-[(2,4,5-trifluorophenyl)carbamoylamino]-1H-pyrimidin-5-yl]phenyl]methylamino]butanoic acid (PubChem CID 52919274) has the molecular formula C22H20F3N5O4 and a molecular weight of 475.43 g/mol. Its IUPAC name is 4-[[4-[6-oxo-2-[(2,4,5-trifluorophenyl)carbamoylamino]-1H-pyrimidin-5-yl]phenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[4-[6-oxo-2-[(2,4,5-trifluorophenyl)carbamoylamino]-1H-pyrimidin-5-yl]phenyl]methylamino]butanoic acid
PubChem CID52919274
Molecular FormulaC22H20F3N5O4
Molecular Weight475.43 g/mol
Exact Mass475.15
IUPAC Name4-[[4-[6-oxo-2-[(2,4,5-trifluorophenyl)carbamoylamino]-1H-pyrimidin-5-yl]phenyl]methylamino]butanoic acid
SMILESO=C(O)CCCNCc1ccc(-c2cnc(NC(=O)Nc3cc(F)c(F)cc3F)[nH]c2=O)cc1
InChIInChI=1S/C22H20F3N5O4/c23-15-8-17(25)18(9-16(15)24)28-22(34)30-21-27-11-14(20(33)29-21)13-5-3-12(4-6-13)10-26-7-1-2-19(31)32/h3-6,8-9,11,26H,1-2,7,10H2,(H,31,32)(H3,27,28,29,30,33,34)
InChIKeyAEYNHKQJOILKMC-UHFFFAOYSA-N
XLogP3.45
TPSA136.21 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 53.45
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 4-[[4-[6-oxo-2-[(2,4,5-trifluorophenyl)carbamoylamino]-1H-pyrimidin-5-yl]phenyl]methylamino]butanoic acid?
The IUPAC name of 4-[[4-[6-oxo-2-[(2,4,5-trifluorophenyl)carbamoylamino]-1H-pyrimidin-5-yl]phenyl]methylamino]butanoic acid (CID 52919274) is 4-[[4-[6-oxo-2-[(2,4,5-trifluorophenyl)carbamoylamino]-1H-pyrimidin-5-yl]phenyl]methylamino]butanoic acid.
What is the SMILES notation for 4-[[4-[6-oxo-2-[(2,4,5-trifluorophenyl)carbamoylamino]-1H-pyrimidin-5-yl]phenyl]methylamino]butanoic acid?
The canonical SMILES for 4-[[4-[6-oxo-2-[(2,4,5-trifluorophenyl)carbamoylamino]-1H-pyrimidin-5-yl]phenyl]methylamino]butanoic acid is O=C(O)CCCNCc1ccc(-c2cnc(NC(=O)Nc3cc(F)c(F)cc3F)[nH]c2=O)cc1.
What is the InChIKey of 4-[[4-[6-oxo-2-[(2,4,5-trifluorophenyl)carbamoylamino]-1H-pyrimidin-5-yl]phenyl]methylamino]butanoic acid?
The InChIKey is AEYNHKQJOILKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O4/c23-15-8-17(25)18(9-16(15)24)28-22(34)30-21-27-11-14(20(33)29-21)13-5-3-12(4-6-13)10-26-7-1-2-19(31)32/h3-6,8-9,11,26H,1-2,7,10H2,(H,31,32)(H3,27,28,29,30,33,34).
What are the key properties of 4-[[4-[6-oxo-2-[(2,4,5-trifluorophenyl)carbamoylamino]-1H-pyrimidin-5-yl]phenyl]methylamino]butanoic acid?
4-[[4-[6-oxo-2-[(2,4,5-trifluorophenyl)carbamoylamino]-1H-pyrimidin-5-yl]phenyl]methylamino]butanoic acid has a molecular weight of 475.43 g/mol, XLogP of 3.45, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[6-oxo-2-[(2,4,5-trifluorophenyl)carbamoylamino]-1H-pyrimidin-5-yl]phenyl]methylamino]butanoic acid is sourced from PubChem (CID 52919274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).