5-nitro-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidine

C11H13N5O2 — CID 133468072

IUPAC5-nitro-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidine
SMILESC#CCN1CCN(c2ncc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C11H13N5O2/c1-2-3-14-4-6-15(7-5-14)11-12-8-10(9-13-11)16(17)18/h1,8-9H,3-7H2
InChIKeyQIWZEIAYHDNVRD-UHFFFAOYSA-N
MW247.26 g/mol
LogP0.14
Rot. Bonds3

About 5-nitro-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidine

5-nitro-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidine (PubChem CID 133468072) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 5-nitro-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name5-nitro-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidine
PubChem CID133468072
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name5-nitro-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidine
SMILESC#CCN1CCN(c2ncc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C11H13N5O2/c1-2-3-14-4-6-15(7-5-14)11-12-8-10(9-13-11)16(17)18/h1,8-9H,3-7H2
InChIKeyQIWZEIAYHDNVRD-UHFFFAOYSA-N
XLogP0.14
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-nitro-2-piperazin-1-ylpyrimidine;hydrochloride
CID 171935098
6-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]pyridine-3-carbonitrile
CID 154640969
1-(4-methyl-2-nitrophenyl)-4-prop-2-ynylpiperazine
CID 133389129
1,4,7-tris(prop-2-ynyl)-1,4,7-triazonane
CID 90277190
3-amino-1-(5-nitropyrimidin-2-yl)pyrrolidine-3-carboxylic acid
CID 107325477
1-ethyl-4-(5-nitro-2-pyridinyl)piperazine
CID 2848980
N-methyl-1-(5-nitropyrimidin-2-yl)piperidin-3-amine
CID 62546025
1-[(3-nitrophenyl)methylsulfonyl]-4-prop-2-ynylpiperazine
CID 122133343
2-(4-chlorophenyl)-2-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]acetamide
CID 133467756
1-[2-(4-nitropyrazol-1-yl)ethyl]-4-pyrimidin-2-yl-1,4-diazepane
CID 71865880
4-[5-[2-(5-nitro-2-pyridinyl)ethenyl]pyrimidin-2-yl]morpholine
CID 127265068
N-(3-nitrophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8542989

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidine?
The IUPAC name of 5-nitro-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidine (CID 133468072) is 5-nitro-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 5-nitro-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 5-nitro-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidine is C#CCN1CCN(c2ncc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of 5-nitro-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidine?
The InChIKey is QIWZEIAYHDNVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-2-3-14-4-6-15(7-5-14)11-12-8-10(9-13-11)16(17)18/h1,8-9H,3-7H2.
What are the key properties of 5-nitro-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidine?
5-nitro-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidine has a molecular weight of 247.26 g/mol, XLogP of 0.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 133468072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).