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'}

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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).