1-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-2-ol

C12H20N6O3 — CID 80823756

IUPAC1-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)CN1CCN(c2ncnc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C12H20N6O3/c1-12(2,19)7-16-3-5-17(6-4-16)11-9(18(20)21)10(13)14-8-15-11/h8,19H,3-7H2,1-2H3,(H2,13,14,15)
InChIKeyZOPYDTSCOWXGTR-UHFFFAOYSA-N
MW296.33 g/mol
LogP-0.14
Rot. Bonds4

About 1-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-2-ol

1-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-2-ol (PubChem CID 80823756) has the molecular formula C12H20N6O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-2-ol
PubChem CID80823756
Molecular FormulaC12H20N6O3
Molecular Weight296.33 g/mol
Exact Mass296.16
IUPAC Name1-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)CN1CCN(c2ncnc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C12H20N6O3/c1-12(2,19)7-16-3-5-17(6-4-16)11-9(18(20)21)10(13)14-8-15-11/h8,19H,3-7H2,1-2H3,(H2,13,14,15)
InChIKeyZOPYDTSCOWXGTR-UHFFFAOYSA-N
XLogP-0.14
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
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

6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine
CID 7067035
1-[4-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]phenyl]ethanone
CID 2960342
5-nitro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine
CID 66857392
6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 2959623
1-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazin-1-yl]-2-methylpropan-2-ol
CID 63938264
4,6-bis(4-methylpiperazin-1-yl)-5-nitropyrimidine
CID 7584049
4-(6-amino-5-nitropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
CID 102887830
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23489109
1-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-2-ol
CID 103880054
6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine
CID 7067023
6-(3-ethoxypiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 80806123
1-[(6-amino-5-nitropyrimidin-4-yl)amino]-2-methylpropan-2-ol
CID 80840719

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-2-ol (CID 80823756) is 1-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-2-ol is CC(C)(O)CN1CCN(c2ncnc(N)c2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-2-ol?
The InChIKey is ZOPYDTSCOWXGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O3/c1-12(2,19)7-16-3-5-17(6-4-16)11-9(18(20)21)10(13)14-8-15-11/h8,19H,3-7H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-2-ol?
1-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-2-ol has a molecular weight of 296.33 g/mol, XLogP of -0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 80823756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).