1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol

C15H21N7O3 — CID 134129965

IUPAC1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
SMILESCc1ncc([N+](=O)[O-])n1CC(O)CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C15H21N7O3/c1-12-18-9-14(22(24)25)21(12)11-13(23)10-19-5-7-20(8-6-19)15-16-3-2-4-17-15/h2-4,9,13,23H,5-8,10-11H2,1H3
InChIKeyGUMRTGKKXHHNAD-UHFFFAOYSA-N
MW347.38 g/mol
LogP0.07
Rot. Bonds6

About 1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol

1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol (PubChem CID 134129965) has the molecular formula C15H21N7O3 and a molecular weight of 347.38 g/mol. Its IUPAC name is 1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
PubChem CID134129965
Molecular FormulaC15H21N7O3
Molecular Weight347.38 g/mol
Exact Mass347.17
IUPAC Name1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
SMILESCc1ncc([N+](=O)[O-])n1CC(O)CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C15H21N7O3/c1-12-18-9-14(22(24)25)21(12)11-13(23)10-19-5-7-20(8-6-19)15-16-3-2-4-17-15/h2-4,9,13,23H,5-8,10-11H2,1H3
InChIKeyGUMRTGKKXHHNAD-UHFFFAOYSA-N
XLogP0.07
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 50.07
H-Bond Donors ≤ 51
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 1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol?
The IUPAC name of 1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol (CID 134129965) is 1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for 1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for 1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol is Cc1ncc([N+](=O)[O-])n1CC(O)CN1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol?
The InChIKey is GUMRTGKKXHHNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7O3/c1-12-18-9-14(22(24)25)21(12)11-13(23)10-19-5-7-20(8-6-19)15-16-3-2-4-17-15/h2-4,9,13,23H,5-8,10-11H2,1H3.
What are the key properties of 1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol?
1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol has a molecular weight of 347.38 g/mol, XLogP of 0.07, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 134129965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).