2-[1-amino-2-(5-cyano-2-methoxyphenoxy)-6-[3-(dimethylcarbamoyl)-5-methoxyphenoxy]-5-nitro-2H-pyrimidin-4-yl]-3-methylpentanoic acid

C28H32N6O9 — CID 151170909

IUPAC2-[1-amino-2-(5-cyano-2-methoxyphenoxy)-6-[3-(dimethylcarbamoyl)-5-methoxyphenoxy]-5-nitro-2H-pyrimidin-4-yl]-3-methylpentanoic acid
SMILESCCC(C)C(C(=O)O)C1=NC(Oc2cc(C#N)ccc2OC)N(N)C(Oc2cc(OC)cc(C(=O)N(C)C)c2)=C1[N+](=O)[O-]
InChIInChI=1S/C28H32N6O9/c1-7-15(2)22(27(36)37)23-24(34(38)39)26(42-19-12-17(25(35)32(3)4)11-18(13-19)40-5)33(30)28(31-23)43-21-10-16(14-29)8-9-20(21)41-6/h8-13,15,22,28H,7,30H2,1-6H3,(H,36,37)
InChIKeyNCGBCCIIPOPEBU-UHFFFAOYSA-N
MW596.60 g/mol
LogP2.84
Rot. Bonds12

About 2-[1-amino-2-(5-cyano-2-methoxyphenoxy)-6-[3-(dimethylcarbamoyl)-5-methoxyphenoxy]-5-nitro-2H-pyrimidin-4-yl]-3-methylpentanoic acid

2-[1-amino-2-(5-cyano-2-methoxyphenoxy)-6-[3-(dimethylcarbamoyl)-5-methoxyphenoxy]-5-nitro-2H-pyrimidin-4-yl]-3-methylpentanoic acid (PubChem CID 151170909) has the molecular formula C28H32N6O9 and a molecular weight of 596.60 g/mol. Its IUPAC name is 2-[1-amino-2-(5-cyano-2-methoxyphenoxy)-6-[3-(dimethylcarbamoyl)-5-methoxyphenoxy]-5-nitro-2H-pyrimidin-4-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[1-amino-2-(5-cyano-2-methoxyphenoxy)-6-[3-(dimethylcarbamoyl)-5-methoxyphenoxy]-5-nitro-2H-pyrimidin-4-yl]-3-methylpentanoic acid
PubChem CID151170909
Molecular FormulaC28H32N6O9
Molecular Weight596.60 g/mol
Exact Mass596.22
IUPAC Name2-[1-amino-2-(5-cyano-2-methoxyphenoxy)-6-[3-(dimethylcarbamoyl)-5-methoxyphenoxy]-5-nitro-2H-pyrimidin-4-yl]-3-methylpentanoic acid
SMILESCCC(C)C(C(=O)O)C1=NC(Oc2cc(C#N)ccc2OC)N(N)C(Oc2cc(OC)cc(C(=O)N(C)C)c2)=C1[N+](=O)[O-]
InChIInChI=1S/C28H32N6O9/c1-7-15(2)22(27(36)37)23-24(34(38)39)26(42-19-12-17(25(35)32(3)4)11-18(13-19)40-5)33(30)28(31-23)43-21-10-16(14-29)8-9-20(21)41-6/h8-13,15,22,28H,7,30H2,1-6H3,(H,36,37)
InChIKeyNCGBCCIIPOPEBU-UHFFFAOYSA-N
XLogP2.84
TPSA203.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.60
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[1-amino-2-(5-cyano-2-methoxyphenoxy)-6-[3-(dimethylcarbamoyl)-5-methoxyphenoxy]-5-nitro-2H-pyrimidin-4-yl]-3-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-(5-cyano-2-phenoxyphenoxy)-4,5-dihydropyrimidin-6-yl]oxy]-5-methoxy-N,N-dimethylbenzamide
CID 57095252
3-methoxy-N,N-dimethyl-5-nitrobenzamide
CID 59352996
3-[[7-butan-2-yl-2-(5-cyano-2-ethoxyphenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-(dimethylcarbamoyl)benzoic acid
CID 22102910
ethyl 2-[6-(5-cyano-2-phenylmethoxyphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate
CID 54004808
3-[4-amino-6-(5-cyano-2-nitrophenoxy)-5-nitropyrimidin-2-yl]oxy-N,N-dimethylbenzamide
CID 22102534
(4-cyano-2-ethoxyphenyl) 3,5-dimethoxybenzoate
CID 8799982
3-(4-cyano-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 114898981
ethyl (2R)-2-(4-cyano-2-methoxyphenoxy)propanoate
CID 7371866
4-(3-cyano-5-methoxyphenoxy)benzoic acid
CID 103566581
methyl 2-(5-cyano-2-methoxyphenyl)-3-methylbutanoate
CID 106951152
methyl 4-(4-cyano-3-methoxyphenyl)but-3-ynoate
CID 170469940
2-[(4-cyano-2-methoxyphenyl)sulfamoyl]propanoic acid
CID 104847953

Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-2-(5-cyano-2-methoxyphenoxy)-6-[3-(dimethylcarbamoyl)-5-methoxyphenoxy]-5-nitro-2H-pyrimidin-4-yl]-3-methylpentanoic acid?
The IUPAC name of 2-[1-amino-2-(5-cyano-2-methoxyphenoxy)-6-[3-(dimethylcarbamoyl)-5-methoxyphenoxy]-5-nitro-2H-pyrimidin-4-yl]-3-methylpentanoic acid (CID 151170909) is 2-[1-amino-2-(5-cyano-2-methoxyphenoxy)-6-[3-(dimethylcarbamoyl)-5-methoxyphenoxy]-5-nitro-2H-pyrimidin-4-yl]-3-methylpentanoic acid.
What is the SMILES notation for 2-[1-amino-2-(5-cyano-2-methoxyphenoxy)-6-[3-(dimethylcarbamoyl)-5-methoxyphenoxy]-5-nitro-2H-pyrimidin-4-yl]-3-methylpentanoic acid?
The canonical SMILES for 2-[1-amino-2-(5-cyano-2-methoxyphenoxy)-6-[3-(dimethylcarbamoyl)-5-methoxyphenoxy]-5-nitro-2H-pyrimidin-4-yl]-3-methylpentanoic acid is CCC(C)C(C(=O)O)C1=NC(Oc2cc(C#N)ccc2OC)N(N)C(Oc2cc(OC)cc(C(=O)N(C)C)c2)=C1[N+](=O)[O-].
What is the InChIKey of 2-[1-amino-2-(5-cyano-2-methoxyphenoxy)-6-[3-(dimethylcarbamoyl)-5-methoxyphenoxy]-5-nitro-2H-pyrimidin-4-yl]-3-methylpentanoic acid?
The InChIKey is NCGBCCIIPOPEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O9/c1-7-15(2)22(27(36)37)23-24(34(38)39)26(42-19-12-17(25(35)32(3)4)11-18(13-19)40-5)33(30)28(31-23)43-21-10-16(14-29)8-9-20(21)41-6/h8-13,15,22,28H,7,30H2,1-6H3,(H,36,37).
What are the key properties of 2-[1-amino-2-(5-cyano-2-methoxyphenoxy)-6-[3-(dimethylcarbamoyl)-5-methoxyphenoxy]-5-nitro-2H-pyrimidin-4-yl]-3-methylpentanoic acid?
2-[1-amino-2-(5-cyano-2-methoxyphenoxy)-6-[3-(dimethylcarbamoyl)-5-methoxyphenoxy]-5-nitro-2H-pyrimidin-4-yl]-3-methylpentanoic acid has a molecular weight of 596.60 g/mol, XLogP of 2.84, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-2-(5-cyano-2-methoxyphenoxy)-6-[3-(dimethylcarbamoyl)-5-methoxyphenoxy]-5-nitro-2H-pyrimidin-4-yl]-3-methylpentanoic acid is sourced from PubChem (CID 151170909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).