2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine

C10H15N5O2 — CID 47158393

IUPAC2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESCC1CCCN(c2ncc([N+](=O)[O-])c(N)n2)C1
InChIInChI=1S/C10H15N5O2/c1-7-3-2-4-14(6-7)10-12-5-8(15(16)17)9(11)13-10/h5,7H,2-4,6H2,1H3,(H2,11,12,13)
InChIKeyDQRDROFKBAQJDH-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.20
Rot. Bonds2

About 2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine

2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 47158393) has the molecular formula C10H15N5O2 and a molecular weight of 237.26 g/mol. Its IUPAC name is 2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
PubChem CID47158393
Molecular FormulaC10H15N5O2
Molecular Weight237.26 g/mol
Exact Mass237.12
IUPAC Name2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESCC1CCCN(c2ncc([N+](=O)[O-])c(N)n2)C1
InChIInChI=1S/C10H15N5O2/c1-7-3-2-4-14(6-7)10-12-5-8(15(16)17)9(11)13-10/h5,7H,2-4,6H2,1H3,(H2,11,12,13)
InChIKeyDQRDROFKBAQJDH-UHFFFAOYSA-N
XLogP1.20
TPSA98.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.20
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'}

Analyze 2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of 2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine (CID 47158393) is 2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine is CC1CCCN(c2ncc([N+](=O)[O-])c(N)n2)C1.
What is the InChIKey of 2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The InChIKey is DQRDROFKBAQJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O2/c1-7-3-2-4-14(6-7)10-12-5-8(15(16)17)9(11)13-10/h5,7H,2-4,6H2,1H3,(H2,11,12,13).
What are the key properties of 2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 237.26 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 47158393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).