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

C23H22F3N5O5 — CID 66581679

IUPAC4-[[4-[6-oxo-2-[[2-(trifluoromethoxy)phenyl]carbamoylamino]-1H-pyrimidin-5-yl]phenyl]methylamino]butanoic acid
SMILESO=C(O)CCCNCc1ccc(-c2cnc(NC(=O)Nc3ccccc3OC(F)(F)F)[nH]c2=O)cc1
InChIInChI=1S/C23H22F3N5O5/c24-23(25,26)36-18-5-2-1-4-17(18)29-22(35)31-21-28-13-16(20(34)30-21)15-9-7-14(8-10-15)12-27-11-3-6-19(32)33/h1-2,4-5,7-10,13,27H,3,6,11-12H2,(H,32,33)(H3,28,29,30,31,34,35)
InChIKeyDFYVBFMAWHUZOL-UHFFFAOYSA-N
MW505.45 g/mol
LogP3.93
Rot. Bonds10

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

4-[[4-[6-oxo-2-[[2-(trifluoromethoxy)phenyl]carbamoylamino]-1H-pyrimidin-5-yl]phenyl]methylamino]butanoic acid (PubChem CID 66581679) has the molecular formula C23H22F3N5O5 and a molecular weight of 505.45 g/mol. Its IUPAC name is 4-[[4-[6-oxo-2-[[2-(trifluoromethoxy)phenyl]carbamoylamino]-1H-pyrimidin-5-yl]phenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[4-[6-oxo-2-[[2-(trifluoromethoxy)phenyl]carbamoylamino]-1H-pyrimidin-5-yl]phenyl]methylamino]butanoic acid
PubChem CID66581679
Molecular FormulaC23H22F3N5O5
Molecular Weight505.45 g/mol
Exact Mass505.16
IUPAC Name4-[[4-[6-oxo-2-[[2-(trifluoromethoxy)phenyl]carbamoylamino]-1H-pyrimidin-5-yl]phenyl]methylamino]butanoic acid
SMILESO=C(O)CCCNCc1ccc(-c2cnc(NC(=O)Nc3ccccc3OC(F)(F)F)[nH]c2=O)cc1
InChIInChI=1S/C23H22F3N5O5/c24-23(25,26)36-18-5-2-1-4-17(18)29-22(35)31-21-28-13-16(20(34)30-21)15-9-7-14(8-10-15)12-27-11-3-6-19(32)33/h1-2,4-5,7-10,13,27H,3,6,11-12H2,(H,32,33)(H3,28,29,30,31,34,35)
InChIKeyDFYVBFMAWHUZOL-UHFFFAOYSA-N
XLogP3.93
TPSA145.44 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.45
LogP ≤ 53.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[4-[6-oxo-2-[[2-(trifluoromethoxy)phenyl]carbamoylamino]-1H-pyrimidin-5-yl]phenyl]methylamino]butanoic acid with MolForge

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Related Compounds

1-[5-[4-(aminomethyl)-3-methylphenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 89492770
1-(2-methylphenyl)-3-[5-[4-[(3-methylsulfinylpropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea
CID 118591502
1-[4-(aminomethyl)-2-(3-aminopropoxy)phenyl]-3-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea
CID 53378658
4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid
CID 61185657
1-[5-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea
CID 118591484
1-[2-(3-amino-2,2-difluoropropoxy)phenyl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine
CID 161273873
1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea
CID 118591572
1-[5-[3-chloro-4-[(2-methylsulfanylethylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(fluoromethoxy)phenyl]urea
CID 118591787
4-[[4-(2-methoxyphenyl)phenyl]methylamino]butanoic acid
CID 122035871
1-[5-[6-[[3-(diaminomethylideneamino)propylamino]methyl]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea
CID 118591686
6-oxo-6-[2-(trifluoromethoxy)anilino]hexanoic acid
CID 43529543
1-[5-[1-(5-aminopentyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 66581410

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6-oxo-2-[[2-(trifluoromethoxy)phenyl]carbamoylamino]-1H-pyrimidin-5-yl]phenyl]methylamino]butanoic acid?
The IUPAC name of 4-[[4-[6-oxo-2-[[2-(trifluoromethoxy)phenyl]carbamoylamino]-1H-pyrimidin-5-yl]phenyl]methylamino]butanoic acid (CID 66581679) is 4-[[4-[6-oxo-2-[[2-(trifluoromethoxy)phenyl]carbamoylamino]-1H-pyrimidin-5-yl]phenyl]methylamino]butanoic acid.
What is the SMILES notation for 4-[[4-[6-oxo-2-[[2-(trifluoromethoxy)phenyl]carbamoylamino]-1H-pyrimidin-5-yl]phenyl]methylamino]butanoic acid?
The canonical SMILES for 4-[[4-[6-oxo-2-[[2-(trifluoromethoxy)phenyl]carbamoylamino]-1H-pyrimidin-5-yl]phenyl]methylamino]butanoic acid is O=C(O)CCCNCc1ccc(-c2cnc(NC(=O)Nc3ccccc3OC(F)(F)F)[nH]c2=O)cc1.
What is the InChIKey of 4-[[4-[6-oxo-2-[[2-(trifluoromethoxy)phenyl]carbamoylamino]-1H-pyrimidin-5-yl]phenyl]methylamino]butanoic acid?
The InChIKey is DFYVBFMAWHUZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O5/c24-23(25,26)36-18-5-2-1-4-17(18)29-22(35)31-21-28-13-16(20(34)30-21)15-9-7-14(8-10-15)12-27-11-3-6-19(32)33/h1-2,4-5,7-10,13,27H,3,6,11-12H2,(H,32,33)(H3,28,29,30,31,34,35).
What are the key properties of 4-[[4-[6-oxo-2-[[2-(trifluoromethoxy)phenyl]carbamoylamino]-1H-pyrimidin-5-yl]phenyl]methylamino]butanoic acid?
4-[[4-[6-oxo-2-[[2-(trifluoromethoxy)phenyl]carbamoylamino]-1H-pyrimidin-5-yl]phenyl]methylamino]butanoic acid has a molecular weight of 505.45 g/mol, XLogP of 3.93, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[6-oxo-2-[[2-(trifluoromethoxy)phenyl]carbamoylamino]-1H-pyrimidin-5-yl]phenyl]methylamino]butanoic acid is sourced from PubChem (CID 66581679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).