2-N-(furan-2-ylmethyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine

C15H20N6O3 — CID 3796482

IUPAC2-N-(furan-2-ylmethyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine
SMILESCC1CCN(c2nc(NCc3ccco3)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H20N6O3/c1-10-4-6-20(7-5-10)14-12(21(22)23)13(16)18-15(19-14)17-9-11-3-2-8-24-11/h2-3,8,10H,4-7,9H2,1H3,(H3,16,17,18,19)
InChIKeyFKBUZAQHGVQCII-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.41
Rot. Bonds5

About 2-N-(furan-2-ylmethyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine

2-N-(furan-2-ylmethyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine (PubChem CID 3796482) has the molecular formula C15H20N6O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-N-(furan-2-ylmethyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(furan-2-ylmethyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine
PubChem CID3796482
Molecular FormulaC15H20N6O3
Molecular Weight332.36 g/mol
Exact Mass332.16
IUPAC Name2-N-(furan-2-ylmethyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine
SMILESCC1CCN(c2nc(NCc3ccco3)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H20N6O3/c1-10-4-6-20(7-5-10)14-12(21(22)23)13(16)18-15(19-14)17-9-11-3-2-8-24-11/h2-3,8,10H,4-7,9H2,1H3,(H3,16,17,18,19)
InChIKeyFKBUZAQHGVQCII-UHFFFAOYSA-N
XLogP2.41
TPSA123.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-N-(furan-2-ylmethyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-(furan-2-ylmethyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine (CID 3796482) is 2-N-(furan-2-ylmethyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(furan-2-ylmethyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(furan-2-ylmethyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine is CC1CCN(c2nc(NCc3ccco3)nc(N)c2[N+](=O)[O-])CC1.
What is the InChIKey of 2-N-(furan-2-ylmethyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is FKBUZAQHGVQCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O3/c1-10-4-6-20(7-5-10)14-12(21(22)23)13(16)18-15(19-14)17-9-11-3-2-8-24-11/h2-3,8,10H,4-7,9H2,1H3,(H3,16,17,18,19).
What are the key properties of 2-N-(furan-2-ylmethyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine?
2-N-(furan-2-ylmethyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 332.36 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(furan-2-ylmethyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 3796482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).