2-[[6-[3-(dimethylcarbamoyl)-5-(trifluoromethyl)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-4-methylpentanoic acid

C21H24F3N5O8S — CID 22102537

IUPAC2-[[6-[3-(dimethylcarbamoyl)-5-(trifluoromethyl)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(Nc1nc(S(C)(=O)=O)nc(Oc2cc(C(=O)N(C)C)cc(C(F)(F)F)c2)c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C21H24F3N5O8S/c1-10(2)6-14(19(31)32)25-16-15(29(33)34)17(27-20(26-16)38(5,35)36)37-13-8-11(18(30)28(3)4)7-12(9-13)21(22,23)24/h7-10,14H,6H2,1-5H3,(H,31,32)(H,25,26,27)
InChIKeyAYODQEHQARCBNG-UHFFFAOYSA-N
MW563.51 g/mol
LogP3.21
Rot. Bonds10

About 2-[[6-[3-(dimethylcarbamoyl)-5-(trifluoromethyl)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-4-methylpentanoic acid

2-[[6-[3-(dimethylcarbamoyl)-5-(trifluoromethyl)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-4-methylpentanoic acid (PubChem CID 22102537) has the molecular formula C21H24F3N5O8S and a molecular weight of 563.51 g/mol. Its IUPAC name is 2-[[6-[3-(dimethylcarbamoyl)-5-(trifluoromethyl)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[6-[3-(dimethylcarbamoyl)-5-(trifluoromethyl)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-4-methylpentanoic acid
PubChem CID22102537
Molecular FormulaC21H24F3N5O8S
Molecular Weight563.51 g/mol
Exact Mass563.13
IUPAC Name2-[[6-[3-(dimethylcarbamoyl)-5-(trifluoromethyl)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(Nc1nc(S(C)(=O)=O)nc(Oc2cc(C(=O)N(C)C)cc(C(F)(F)F)c2)c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C21H24F3N5O8S/c1-10(2)6-14(19(31)32)25-16-15(29(33)34)17(27-20(26-16)38(5,35)36)37-13-8-11(18(30)28(3)4)7-12(9-13)21(22,23)24/h7-10,14H,6H2,1-5H3,(H,31,32)(H,25,26,27)
InChIKeyAYODQEHQARCBNG-UHFFFAOYSA-N
XLogP3.21
TPSA181.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.51
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[6-[(1-carboxy-2-phenylethyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid
CID 22103295
3-[6-(1-carboxy-2-phenylethoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid
CID 22102522
4-amino-2-[[6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-4-oxobutanoic acid
CID 22102992
(2R)-2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-4-methylpentanoic acid
CID 120964143
ethyl 2-[[6-[3-(dimethylcarbamoyl)-5-methylphenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate
CID 22102717
2-[6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-methylsulfonylbutanoic acid
CID 22103198
(2S)-2-[(3,4-dinitro-2-pyridinyl)amino]-4-methylpentanoic acid
CID 71352519
(2S)-4-methyl-2-[(3-nitroquinolin-2-yl)amino]pentanoic acid
CID 122050070
4-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pentanoic acid
CID 66328053
(2S)-2-[(4,6-dinitro-2-pyridinyl)amino]-4-methylpentanoic acid
CID 71353902
2-[[6-[3-(3-ethoxy-3-oxopropyl)-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22103323
2-[[6-[4-cyano-3-(dimethylamino)phenoxy]-2-methylsulfinyl-5-nitropyrimidin-4-yl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 67591312

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-(dimethylcarbamoyl)-5-(trifluoromethyl)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[6-[3-(dimethylcarbamoyl)-5-(trifluoromethyl)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-4-methylpentanoic acid (CID 22102537) is 2-[[6-[3-(dimethylcarbamoyl)-5-(trifluoromethyl)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[6-[3-(dimethylcarbamoyl)-5-(trifluoromethyl)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[6-[3-(dimethylcarbamoyl)-5-(trifluoromethyl)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-4-methylpentanoic acid is CC(C)CC(Nc1nc(S(C)(=O)=O)nc(Oc2cc(C(=O)N(C)C)cc(C(F)(F)F)c2)c1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[[6-[3-(dimethylcarbamoyl)-5-(trifluoromethyl)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-4-methylpentanoic acid?
The InChIKey is AYODQEHQARCBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O8S/c1-10(2)6-14(19(31)32)25-16-15(29(33)34)17(27-20(26-16)38(5,35)36)37-13-8-11(18(30)28(3)4)7-12(9-13)21(22,23)24/h7-10,14H,6H2,1-5H3,(H,31,32)(H,25,26,27).
What are the key properties of 2-[[6-[3-(dimethylcarbamoyl)-5-(trifluoromethyl)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-4-methylpentanoic acid?
2-[[6-[3-(dimethylcarbamoyl)-5-(trifluoromethyl)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-4-methylpentanoic acid has a molecular weight of 563.51 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[3-(dimethylcarbamoyl)-5-(trifluoromethyl)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22102537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).