methyl 2-[[2-(2-bromoimidazol-1-yl)-5-nitropyrimidin-4-yl]-cyclopentylamino]butanoate

C17H21BrN6O4 — CID 76777988

IUPACmethyl 2-[[2-(2-bromoimidazol-1-yl)-5-nitropyrimidin-4-yl]-cyclopentylamino]butanoate
SMILESCCC(C(=O)OC)N(c1nc(-n2ccnc2Br)ncc1[N+](=O)[O-])C1CCCC1
InChIInChI=1S/C17H21BrN6O4/c1-3-12(15(25)28-2)23(11-6-4-5-7-11)14-13(24(26)27)10-20-17(21-14)22-9-8-19-16(22)18/h8-12H,3-7H2,1-2H3
InChIKeyFHSJRJSQBOFLPF-UHFFFAOYSA-N
MW453.30 g/mol
LogP3.03
Rot. Bonds7

About methyl 2-[[2-(2-bromoimidazol-1-yl)-5-nitropyrimidin-4-yl]-cyclopentylamino]butanoate

methyl 2-[[2-(2-bromoimidazol-1-yl)-5-nitropyrimidin-4-yl]-cyclopentylamino]butanoate (PubChem CID 76777988) has the molecular formula C17H21BrN6O4 and a molecular weight of 453.30 g/mol. Its IUPAC name is methyl 2-[[2-(2-bromoimidazol-1-yl)-5-nitropyrimidin-4-yl]-cyclopentylamino]butanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-bromoimidazol-1-yl)-5-nitropyrimidin-4-yl]-cyclopentylamino]butanoate
PubChem CID76777988
Molecular FormulaC17H21BrN6O4
Molecular Weight453.30 g/mol
Exact Mass452.08
IUPAC Namemethyl 2-[[2-(2-bromoimidazol-1-yl)-5-nitropyrimidin-4-yl]-cyclopentylamino]butanoate
SMILESCCC(C(=O)OC)N(c1nc(-n2ccnc2Br)ncc1[N+](=O)[O-])C1CCCC1
InChIInChI=1S/C17H21BrN6O4/c1-3-12(15(25)28-2)23(11-6-4-5-7-11)14-13(24(26)27)10-20-17(21-14)22-9-8-19-16(22)18/h8-12H,3-7H2,1-2H3
InChIKeyFHSJRJSQBOFLPF-UHFFFAOYSA-N
XLogP3.03
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-bromoimidazol-1-yl)-5-nitropyrimidin-4-yl]-cyclopentylamino]butanoate?
The IUPAC name of methyl 2-[[2-(2-bromoimidazol-1-yl)-5-nitropyrimidin-4-yl]-cyclopentylamino]butanoate (CID 76777988) is methyl 2-[[2-(2-bromoimidazol-1-yl)-5-nitropyrimidin-4-yl]-cyclopentylamino]butanoate.
What is the SMILES notation for methyl 2-[[2-(2-bromoimidazol-1-yl)-5-nitropyrimidin-4-yl]-cyclopentylamino]butanoate?
The canonical SMILES for methyl 2-[[2-(2-bromoimidazol-1-yl)-5-nitropyrimidin-4-yl]-cyclopentylamino]butanoate is CCC(C(=O)OC)N(c1nc(-n2ccnc2Br)ncc1[N+](=O)[O-])C1CCCC1.
What is the InChIKey of methyl 2-[[2-(2-bromoimidazol-1-yl)-5-nitropyrimidin-4-yl]-cyclopentylamino]butanoate?
The InChIKey is FHSJRJSQBOFLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN6O4/c1-3-12(15(25)28-2)23(11-6-4-5-7-11)14-13(24(26)27)10-20-17(21-14)22-9-8-19-16(22)18/h8-12H,3-7H2,1-2H3.
What are the key properties of methyl 2-[[2-(2-bromoimidazol-1-yl)-5-nitropyrimidin-4-yl]-cyclopentylamino]butanoate?
methyl 2-[[2-(2-bromoimidazol-1-yl)-5-nitropyrimidin-4-yl]-cyclopentylamino]butanoate has a molecular weight of 453.30 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-bromoimidazol-1-yl)-5-nitropyrimidin-4-yl]-cyclopentylamino]butanoate is sourced from PubChem (CID 76777988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).