[1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidin-3-yl]methanol

C11H17N5O3 — CID 112726492

IUPAC[1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidin-3-yl]methanol
SMILESCNc1ncnc(N2CCCC(CO)C2)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N5O3/c1-12-10-9(16(18)19)11(14-7-13-10)15-4-2-3-8(5-15)6-17/h7-8,17H,2-6H2,1H3,(H,12,13,14)
InChIKeyCEXVUKYXRTYNHA-UHFFFAOYSA-N
MW267.29 g/mol
LogP0.64
Rot. Bonds4

About [1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidin-3-yl]methanol

[1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidin-3-yl]methanol (PubChem CID 112726492) has the molecular formula C11H17N5O3 and a molecular weight of 267.29 g/mol. Its IUPAC name is [1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidin-3-yl]methanol
PubChem CID112726492
Molecular FormulaC11H17N5O3
Molecular Weight267.29 g/mol
Exact Mass267.13
IUPAC Name[1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidin-3-yl]methanol
SMILESCNc1ncnc(N2CCCC(CO)C2)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N5O3/c1-12-10-9(16(18)19)11(14-7-13-10)15-4-2-3-8(5-15)6-17/h7-8,17H,2-6H2,1H3,(H,12,13,14)
InChIKeyCEXVUKYXRTYNHA-UHFFFAOYSA-N
XLogP0.64
TPSA104.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 50.64
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

N-ethyl-6-(3-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 80792384
1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 23487046
6-(4-methoxypiperidin-1-yl)-N-methyl-5-nitropyrimidin-4-amine
CID 112726566
[1-(6-chloro-5-nitropyrimidin-4-yl)pyrrolidin-3-yl]methanol
CID 112627029
6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-methyl-5-nitropyrimidin-4-amine
CID 38739450
1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxamide
CID 112725358
6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-N-methyl-5-nitropyrimidin-4-amine
CID 80823234
6-(3-methoxypiperidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine
CID 102971520
N-methyl-5-nitro-6-thiomorpholin-4-ylpyrimidin-4-amine
CID 112730962
N-methyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23486885
N-(2-methoxyethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491955
N-ethyl-6-(4-methylazepan-1-yl)-5-nitropyrimidin-4-amine
CID 80833797

Frequently Asked Questions

What is the IUPAC name of [1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidin-3-yl]methanol?
The IUPAC name of [1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidin-3-yl]methanol (CID 112726492) is [1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidin-3-yl]methanol.
What is the SMILES notation for [1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidin-3-yl]methanol?
The canonical SMILES for [1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidin-3-yl]methanol is CNc1ncnc(N2CCCC(CO)C2)c1[N+](=O)[O-].
What is the InChIKey of [1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidin-3-yl]methanol?
The InChIKey is CEXVUKYXRTYNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3/c1-12-10-9(16(18)19)11(14-7-13-10)15-4-2-3-8(5-15)6-17/h7-8,17H,2-6H2,1H3,(H,12,13,14).
What are the key properties of [1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidin-3-yl]methanol?
[1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidin-3-yl]methanol has a molecular weight of 267.29 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidin-3-yl]methanol is sourced from PubChem (CID 112726492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).