2-N-(furan-2-ylmethyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine

C14H18N6O3 — CID 3809812

IUPAC2-N-(furan-2-ylmethyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
SMILESNc1nc(NCc2ccco2)nc(N2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N6O3/c15-12-11(20(21)22)13(19-6-2-1-3-7-19)18-14(17-12)16-9-10-5-4-8-23-10/h4-5,8H,1-3,6-7,9H2,(H3,15,16,17,18)
InChIKeyQZRPYVVFPOXUKI-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.16
Rot. Bonds5

About 2-N-(furan-2-ylmethyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine

2-N-(furan-2-ylmethyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine (PubChem CID 3809812) has the molecular formula C14H18N6O3 and a molecular weight of 318.34 g/mol. Its IUPAC name is 2-N-(furan-2-ylmethyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(furan-2-ylmethyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
PubChem CID3809812
Molecular FormulaC14H18N6O3
Molecular Weight318.34 g/mol
Exact Mass318.14
IUPAC Name2-N-(furan-2-ylmethyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
SMILESNc1nc(NCc2ccco2)nc(N2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N6O3/c15-12-11(20(21)22)13(19-6-2-1-3-7-19)18-14(17-12)16-9-10-5-4-8-23-10/h4-5,8H,1-3,6-7,9H2,(H3,15,16,17,18)
InChIKeyQZRPYVVFPOXUKI-UHFFFAOYSA-N
XLogP2.16
TPSA123.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.16
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)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(furan-2-ylmethyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine (CID 3809812) is 2-N-(furan-2-ylmethyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(furan-2-ylmethyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(furan-2-ylmethyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine is Nc1nc(NCc2ccco2)nc(N2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of 2-N-(furan-2-ylmethyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine?
The InChIKey is QZRPYVVFPOXUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O3/c15-12-11(20(21)22)13(19-6-2-1-3-7-19)18-14(17-12)16-9-10-5-4-8-23-10/h4-5,8H,1-3,6-7,9H2,(H3,15,16,17,18).
What are the key properties of 2-N-(furan-2-ylmethyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine?
2-N-(furan-2-ylmethyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine has a molecular weight of 318.34 g/mol, XLogP of 2.16, 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)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 3809812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).