2-chloro-4-(4-methylpiperidin-1-yl)-5-nitropyrimidine

C10H13ClN4O2 — CID 58638538

IUPAC2-chloro-4-(4-methylpiperidin-1-yl)-5-nitropyrimidine
SMILESCC1CCN(c2nc(Cl)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C10H13ClN4O2/c1-7-2-4-14(5-3-7)9-8(15(16)17)6-12-10(11)13-9/h6-7H,2-5H2,1H3
InChIKeyUEPVGRNJGNHWBM-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.27
Rot. Bonds2

About 2-chloro-4-(4-methylpiperidin-1-yl)-5-nitropyrimidine

2-chloro-4-(4-methylpiperidin-1-yl)-5-nitropyrimidine (PubChem CID 58638538) has the molecular formula C10H13ClN4O2 and a molecular weight of 256.69 g/mol. Its IUPAC name is 2-chloro-4-(4-methylpiperidin-1-yl)-5-nitropyrimidine.

Molecular Properties

Compound Name2-chloro-4-(4-methylpiperidin-1-yl)-5-nitropyrimidine
PubChem CID58638538
Molecular FormulaC10H13ClN4O2
Molecular Weight256.69 g/mol
Exact Mass256.07
IUPAC Name2-chloro-4-(4-methylpiperidin-1-yl)-5-nitropyrimidine
SMILESCC1CCN(c2nc(Cl)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C10H13ClN4O2/c1-7-2-4-14(5-3-7)9-8(15(16)17)6-12-10(11)13-9/h6-7H,2-5H2,1H3
InChIKeyUEPVGRNJGNHWBM-UHFFFAOYSA-N
XLogP2.27
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-methylpiperidin-1-yl)-5-nitropyrimidine?
The IUPAC name of 2-chloro-4-(4-methylpiperidin-1-yl)-5-nitropyrimidine (CID 58638538) is 2-chloro-4-(4-methylpiperidin-1-yl)-5-nitropyrimidine.
What is the SMILES notation for 2-chloro-4-(4-methylpiperidin-1-yl)-5-nitropyrimidine?
The canonical SMILES for 2-chloro-4-(4-methylpiperidin-1-yl)-5-nitropyrimidine is CC1CCN(c2nc(Cl)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-chloro-4-(4-methylpiperidin-1-yl)-5-nitropyrimidine?
The InChIKey is UEPVGRNJGNHWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O2/c1-7-2-4-14(5-3-7)9-8(15(16)17)6-12-10(11)13-9/h6-7H,2-5H2,1H3.
What are the key properties of 2-chloro-4-(4-methylpiperidin-1-yl)-5-nitropyrimidine?
2-chloro-4-(4-methylpiperidin-1-yl)-5-nitropyrimidine has a molecular weight of 256.69 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-methylpiperidin-1-yl)-5-nitropyrimidine is sourced from PubChem (CID 58638538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).