[1-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)piperidin-4-yl]methanol

C11H15ClN4O3 — CID 114043094

IUPAC[1-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)piperidin-4-yl]methanol
SMILESCc1nc(Cl)nc(N2CCC(CO)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN4O3/c1-7-9(16(18)19)10(14-11(12)13-7)15-4-2-8(6-17)3-5-15/h8,17H,2-6H2,1H3
InChIKeyJEPZZPRUHUPEGZ-UHFFFAOYSA-N
MW286.72 g/mol
LogP1.56
Rot. Bonds3

About [1-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)piperidin-4-yl]methanol

[1-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)piperidin-4-yl]methanol (PubChem CID 114043094) has the molecular formula C11H15ClN4O3 and a molecular weight of 286.72 g/mol. Its IUPAC name is [1-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)piperidin-4-yl]methanol
PubChem CID114043094
Molecular FormulaC11H15ClN4O3
Molecular Weight286.72 g/mol
Exact Mass286.08
IUPAC Name[1-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)piperidin-4-yl]methanol
SMILESCc1nc(Cl)nc(N2CCC(CO)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN4O3/c1-7-9(16(18)19)10(14-11(12)13-7)15-4-2-8(6-17)3-5-15/h8,17H,2-6H2,1H3
InChIKeyJEPZZPRUHUPEGZ-UHFFFAOYSA-N
XLogP1.56
TPSA92.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 51.56
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-chloro-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 4033138
1-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)-3-methylpiperidin-3-ol
CID 114043436
2-[4-(hydroxymethyl)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 60504431
[1-(6-chloro-5-nitropyrimidin-4-yl)pyrrolidin-3-yl]methanol
CID 112627029
4-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)-1,4-diazepan-2-one
CID 114043344
1-(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)piperidin-4-ol
CID 114045121
[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanol
CID 66027192
2-chloro-4-(4-chloro-3,5-dimethylpyrazol-1-yl)-6-methyl-5-nitropyrimidine
CID 114044381
2,4-dichloro-6-methyl-5-nitropyrimidine
CID 131668662
[1-(2,6-dichloro-4-nitrophenyl)piperidin-4-yl]methanol
CID 103952600
tert-butyl 4-[2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethyl]piperidine-1-carboxylate
CID 139996433
2-chloro-6-methyl-N-(1-methylpiperidin-4-yl)-5-nitropyrimidin-4-amine
CID 114043150

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)piperidin-4-yl]methanol?
The IUPAC name of [1-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)piperidin-4-yl]methanol (CID 114043094) is [1-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)piperidin-4-yl]methanol.
What is the SMILES notation for [1-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)piperidin-4-yl]methanol?
The canonical SMILES for [1-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)piperidin-4-yl]methanol is Cc1nc(Cl)nc(N2CCC(CO)CC2)c1[N+](=O)[O-].
What is the InChIKey of [1-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)piperidin-4-yl]methanol?
The InChIKey is JEPZZPRUHUPEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O3/c1-7-9(16(18)19)10(14-11(12)13-7)15-4-2-8(6-17)3-5-15/h8,17H,2-6H2,1H3.
What are the key properties of [1-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)piperidin-4-yl]methanol?
[1-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)piperidin-4-yl]methanol has a molecular weight of 286.72 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)piperidin-4-yl]methanol is sourced from PubChem (CID 114043094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).