[4-nitro-3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)phenyl]methanol

C17H17N5O3S — CID 133437975

IUPAC[4-nitro-3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)phenyl]methanol
SMILESO=[N+]([O-])c1ccc(CO)cc1N1CCN(c2ncnc3ccsc23)CC1
InChIInChI=1S/C17H17N5O3S/c23-10-12-1-2-14(22(24)25)15(9-12)20-4-6-21(7-5-20)17-16-13(3-8-26-16)18-11-19-17/h1-3,8-9,11,23H,4-7,10H2
InChIKeyZNARAKWLYHXICZ-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.42
Rot. Bonds4

About [4-nitro-3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)phenyl]methanol

[4-nitro-3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)phenyl]methanol (PubChem CID 133437975) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is [4-nitro-3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)phenyl]methanol.

Molecular Properties

Compound Name[4-nitro-3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)phenyl]methanol
PubChem CID133437975
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC Name[4-nitro-3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)phenyl]methanol
SMILESO=[N+]([O-])c1ccc(CO)cc1N1CCN(c2ncnc3ccsc23)CC1
InChIInChI=1S/C17H17N5O3S/c23-10-12-1-2-14(22(24)25)15(9-12)20-4-6-21(7-5-20)17-16-13(3-8-26-16)18-11-19-17/h1-3,8-9,11,23H,4-7,10H2
InChIKeyZNARAKWLYHXICZ-UHFFFAOYSA-N
XLogP2.42
TPSA95.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

4-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]thieno[3,2-d]pyrimidine
CID 133340855
[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-4-nitrophenyl]methanol
CID 133438806
1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
CID 110873227
5-[2-oxo-2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-1H-pyridin-2-one
CID 166244280
[3-(4-ethenylpiperidin-1-yl)-4-nitrophenyl]methanol
CID 133437724
[4-[5-(hydroxymethyl)-2-nitrophenyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 75517498
2-ethyl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one
CID 110873231
N-methyl-2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
CID 47130003
[3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-4-nitrophenyl]methanol
CID 84597821
[3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]methanol
CID 133437927
7-amino-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)heptan-1-one;dihydrochloride
CID 119884627
6-chloro-3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)pyridazine-4-carboxamide
CID 133340858

Frequently Asked Questions

What is the IUPAC name of [4-nitro-3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)phenyl]methanol?
The IUPAC name of [4-nitro-3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)phenyl]methanol (CID 133437975) is [4-nitro-3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)phenyl]methanol.
What is the SMILES notation for [4-nitro-3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)phenyl]methanol?
The canonical SMILES for [4-nitro-3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)phenyl]methanol is O=[N+]([O-])c1ccc(CO)cc1N1CCN(c2ncnc3ccsc23)CC1.
What is the InChIKey of [4-nitro-3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)phenyl]methanol?
The InChIKey is ZNARAKWLYHXICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c23-10-12-1-2-14(22(24)25)15(9-12)20-4-6-21(7-5-20)17-16-13(3-8-26-16)18-11-19-17/h1-3,8-9,11,23H,4-7,10H2.
What are the key properties of [4-nitro-3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)phenyl]methanol?
[4-nitro-3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)phenyl]methanol has a molecular weight of 371.42 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-nitro-3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)phenyl]methanol is sourced from PubChem (CID 133437975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).