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

C12H18N4O4 — CID 116636958

IUPAC[1-(6-methoxy-5-nitropyrimidin-4-yl)azepan-2-yl]methanol
SMILESCOc1ncnc(N2CCCCCC2CO)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O4/c1-20-12-10(16(18)19)11(13-8-14-12)15-6-4-2-3-5-9(15)7-17/h8-9,17H,2-7H2,1H3
InChIKeyZJMDWRCUBTTZCV-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.13
Rot. Bonds4

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

[1-(6-methoxy-5-nitropyrimidin-4-yl)azepan-2-yl]methanol (PubChem CID 116636958) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is [1-(6-methoxy-5-nitropyrimidin-4-yl)azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-(6-methoxy-5-nitropyrimidin-4-yl)azepan-2-yl]methanol
PubChem CID116636958
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name[1-(6-methoxy-5-nitropyrimidin-4-yl)azepan-2-yl]methanol
SMILESCOc1ncnc(N2CCCCCC2CO)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O4/c1-20-12-10(16(18)19)11(13-8-14-12)15-6-4-2-3-5-9(15)7-17/h8-9,17H,2-7H2,1H3
InChIKeyZJMDWRCUBTTZCV-UHFFFAOYSA-N
XLogP1.13
TPSA101.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.13
H-Bond Donors ≤ 51
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

[1-(6-amino-5-nitropyrimidin-4-yl)azepan-2-yl]methanol
CID 116640711
[1-(6-methoxy-3-nitro-2-pyridinyl)azepan-2-yl]methanol
CID 116636978
[1-(5-amino-6-propan-2-yloxypyrimidin-4-yl)azepan-2-yl]methanol
CID 116634054
2-[1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidin-2-yl]ethanol
CID 80751695
1-[1-(6-methoxy-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol
CID 106837258
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
6-(2-ethylpyrrolidin-1-yl)-5-nitropyrimidin-4-amine
CID 80798120
[1-(6-methoxy-5-methylpyrimidin-4-yl)azepan-2-yl]methanamine
CID 116640271
N-(5-chloro-2,4-dimethoxyphenyl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492531
3-(6-methoxy-5-nitropyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314793
[1-(5-fluoro-6-methylpyrimidin-4-yl)piperidin-2-yl]methanol
CID 103865791

Frequently Asked Questions

What is the IUPAC name of [1-(6-methoxy-5-nitropyrimidin-4-yl)azepan-2-yl]methanol?
The IUPAC name of [1-(6-methoxy-5-nitropyrimidin-4-yl)azepan-2-yl]methanol (CID 116636958) is [1-(6-methoxy-5-nitropyrimidin-4-yl)azepan-2-yl]methanol.
What is the SMILES notation for [1-(6-methoxy-5-nitropyrimidin-4-yl)azepan-2-yl]methanol?
The canonical SMILES for [1-(6-methoxy-5-nitropyrimidin-4-yl)azepan-2-yl]methanol is COc1ncnc(N2CCCCCC2CO)c1[N+](=O)[O-].
What is the InChIKey of [1-(6-methoxy-5-nitropyrimidin-4-yl)azepan-2-yl]methanol?
The InChIKey is ZJMDWRCUBTTZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-20-12-10(16(18)19)11(13-8-14-12)15-6-4-2-3-5-9(15)7-17/h8-9,17H,2-7H2,1H3.
What are the key properties of [1-(6-methoxy-5-nitropyrimidin-4-yl)azepan-2-yl]methanol?
[1-(6-methoxy-5-nitropyrimidin-4-yl)azepan-2-yl]methanol has a molecular weight of 282.30 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-methoxy-5-nitropyrimidin-4-yl)azepan-2-yl]methanol is sourced from PubChem (CID 116636958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).