1-[5-(4-amino-3-bromo-5-nitrophenyl)pyrimidin-2-yl]-4-ethylpiperidine-4-carboxylic acid

C18H20BrN5O4 — CID 66981278

IUPAC1-[5-(4-amino-3-bromo-5-nitrophenyl)pyrimidin-2-yl]-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2ncc(-c3cc(Br)c(N)c([N+](=O)[O-])c3)cn2)CC1
InChIInChI=1S/C18H20BrN5O4/c1-2-18(16(25)26)3-5-23(6-4-18)17-21-9-12(10-22-17)11-7-13(19)15(20)14(8-11)24(27)28/h7-10H,2-6,20H2,1H3,(H,25,26)
InChIKeyYAVKRRHERBUKQR-UHFFFAOYSA-N
MW450.29 g/mol
LogP3.48
Rot. Bonds5

About 1-[5-(4-amino-3-bromo-5-nitrophenyl)pyrimidin-2-yl]-4-ethylpiperidine-4-carboxylic acid

1-[5-(4-amino-3-bromo-5-nitrophenyl)pyrimidin-2-yl]-4-ethylpiperidine-4-carboxylic acid (PubChem CID 66981278) has the molecular formula C18H20BrN5O4 and a molecular weight of 450.29 g/mol. Its IUPAC name is 1-[5-(4-amino-3-bromo-5-nitrophenyl)pyrimidin-2-yl]-4-ethylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-(4-amino-3-bromo-5-nitrophenyl)pyrimidin-2-yl]-4-ethylpiperidine-4-carboxylic acid
PubChem CID66981278
Molecular FormulaC18H20BrN5O4
Molecular Weight450.29 g/mol
Exact Mass449.07
IUPAC Name1-[5-(4-amino-3-bromo-5-nitrophenyl)pyrimidin-2-yl]-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2ncc(-c3cc(Br)c(N)c([N+](=O)[O-])c3)cn2)CC1
InChIInChI=1S/C18H20BrN5O4/c1-2-18(16(25)26)3-5-23(6-4-18)17-21-9-12(10-22-17)11-7-13(19)15(20)14(8-11)24(27)28/h7-10H,2-6,20H2,1H3,(H,25,26)
InChIKeyYAVKRRHERBUKQR-UHFFFAOYSA-N
XLogP3.48
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.29
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[5-(4-amino-3-bromo-5-nitrophenyl)pyrimidin-2-yl]-4-ethylpiperidine-4-carboxylic 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

4-ethyl-1-(5-methyl-3-nitro-2-pyridinyl)piperidine-4-carboxylic acid
CID 66278705
1-(5-bromo-1,3-thiazol-2-yl)-4-ethylpiperidine-4-carboxylic acid
CID 66981361
4-ethyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid
CID 63126114
1-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-ethylpiperidine-4-carboxylic acid
CID 103554602
4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-morpholin-4-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 56953216
1-(5-methyl-3-nitro-2-pyridinyl)-3-propylpyrrolidine-3-carboxylic acid
CID 66278923
1-(3-chloro-2-nitrophenyl)-4-ethylpiperidine-4-carboxylic acid
CID 104835169
4-ethyl-1-[5-[2-(3-ethyl-5-methyl-2-oxo-1,3,5-triazinan-1-yl)-7-formyl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 87223862
1-(5-bromo-3-nitro-2-pyridinyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83075739
1-(5-bromo-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid
CID 65341905
1-(5-nitropyrimidin-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983125
1-(4-cyano-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63146931

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-amino-3-bromo-5-nitrophenyl)pyrimidin-2-yl]-4-ethylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[5-(4-amino-3-bromo-5-nitrophenyl)pyrimidin-2-yl]-4-ethylpiperidine-4-carboxylic acid (CID 66981278) is 1-[5-(4-amino-3-bromo-5-nitrophenyl)pyrimidin-2-yl]-4-ethylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-(4-amino-3-bromo-5-nitrophenyl)pyrimidin-2-yl]-4-ethylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-(4-amino-3-bromo-5-nitrophenyl)pyrimidin-2-yl]-4-ethylpiperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(c2ncc(-c3cc(Br)c(N)c([N+](=O)[O-])c3)cn2)CC1.
What is the InChIKey of 1-[5-(4-amino-3-bromo-5-nitrophenyl)pyrimidin-2-yl]-4-ethylpiperidine-4-carboxylic acid?
The InChIKey is YAVKRRHERBUKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN5O4/c1-2-18(16(25)26)3-5-23(6-4-18)17-21-9-12(10-22-17)11-7-13(19)15(20)14(8-11)24(27)28/h7-10H,2-6,20H2,1H3,(H,25,26).
What are the key properties of 1-[5-(4-amino-3-bromo-5-nitrophenyl)pyrimidin-2-yl]-4-ethylpiperidine-4-carboxylic acid?
1-[5-(4-amino-3-bromo-5-nitrophenyl)pyrimidin-2-yl]-4-ethylpiperidine-4-carboxylic acid has a molecular weight of 450.29 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-amino-3-bromo-5-nitrophenyl)pyrimidin-2-yl]-4-ethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 66981278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).