[1-(6-amino-5-nitropyrimidin-4-yl)azepan-2-yl]methanol

C11H17N5O3 — CID 116640711

IUPAC[1-(6-amino-5-nitropyrimidin-4-yl)azepan-2-yl]methanol
SMILESNc1ncnc(N2CCCCCC2CO)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N5O3/c12-10-9(16(18)19)11(14-7-13-10)15-5-3-1-2-4-8(15)6-17/h7-8,17H,1-6H2,(H2,12,13,14)
InChIKeyDIGSCBFSSMRYEU-UHFFFAOYSA-N
MW267.29 g/mol
LogP0.71
Rot. Bonds3

About [1-(6-amino-5-nitropyrimidin-4-yl)azepan-2-yl]methanol

[1-(6-amino-5-nitropyrimidin-4-yl)azepan-2-yl]methanol (PubChem CID 116640711) has the molecular formula C11H17N5O3 and a molecular weight of 267.29 g/mol. Its IUPAC name is [1-(6-amino-5-nitropyrimidin-4-yl)azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-(6-amino-5-nitropyrimidin-4-yl)azepan-2-yl]methanol
PubChem CID116640711
Molecular FormulaC11H17N5O3
Molecular Weight267.29 g/mol
Exact Mass267.13
IUPAC Name[1-(6-amino-5-nitropyrimidin-4-yl)azepan-2-yl]methanol
SMILESNc1ncnc(N2CCCCCC2CO)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N5O3/c12-10-9(16(18)19)11(14-7-13-10)15-5-3-1-2-4-8(15)6-17/h7-8,17H,1-6H2,(H2,12,13,14)
InChIKeyDIGSCBFSSMRYEU-UHFFFAOYSA-N
XLogP0.71
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2-ethylpyrrolidin-1-yl)-5-nitropyrimidin-4-amine
CID 80798120
[1-(6-methoxy-5-nitropyrimidin-4-yl)azepan-2-yl]methanol
CID 116636958
[1-(2-amino-5-nitropyrimidin-4-yl)piperidin-2-yl]methanol
CID 114044486
[1-(6-amino-5-nitro-2-pyridinyl)azepan-2-yl]methanol
CID 116636858
1-(6-amino-5-nitropyrimidin-4-yl)-N-methylpyrrolidine-2-carboxamide
CID 80806765
2-[1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidin-2-yl]ethanol
CID 80751695
[1-(3-amino-2-nitrophenyl)piperidin-2-yl]methanol
CID 80794415
4-(2-ethylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidine
CID 23492227
ethyl 1-[6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23492412
[1-(6-aminoquinazolin-4-yl)azepan-2-yl]methanol
CID 116633942
[1-(7-aminoquinazolin-4-yl)azepan-2-yl]methanol
CID 116633977
[1-(3-bromo-5-nitro-2-pyridinyl)piperidin-2-yl]methanol
CID 79523718

Frequently Asked Questions

What is the IUPAC name of [1-(6-amino-5-nitropyrimidin-4-yl)azepan-2-yl]methanol?
The IUPAC name of [1-(6-amino-5-nitropyrimidin-4-yl)azepan-2-yl]methanol (CID 116640711) is [1-(6-amino-5-nitropyrimidin-4-yl)azepan-2-yl]methanol.
What is the SMILES notation for [1-(6-amino-5-nitropyrimidin-4-yl)azepan-2-yl]methanol?
The canonical SMILES for [1-(6-amino-5-nitropyrimidin-4-yl)azepan-2-yl]methanol is Nc1ncnc(N2CCCCCC2CO)c1[N+](=O)[O-].
What is the InChIKey of [1-(6-amino-5-nitropyrimidin-4-yl)azepan-2-yl]methanol?
The InChIKey is DIGSCBFSSMRYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3/c12-10-9(16(18)19)11(14-7-13-10)15-5-3-1-2-4-8(15)6-17/h7-8,17H,1-6H2,(H2,12,13,14).
What are the key properties of [1-(6-amino-5-nitropyrimidin-4-yl)azepan-2-yl]methanol?
[1-(6-amino-5-nitropyrimidin-4-yl)azepan-2-yl]methanol has a molecular weight of 267.29 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-amino-5-nitropyrimidin-4-yl)azepan-2-yl]methanol is sourced from PubChem (CID 116640711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).