2-N-(furan-2-ylmethyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine

C16H16N6O3 — CID 3794495

IUPAC2-N-(furan-2-ylmethyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCc1cccc(Nc2nc(NCc3ccco3)nc(N)c2[N+](=O)[O-])c1
InChIInChI=1S/C16H16N6O3/c1-10-4-2-5-11(8-10)19-15-13(22(23)24)14(17)20-16(21-15)18-9-12-6-3-7-25-12/h2-8H,9H2,1H3,(H4,17,18,19,20,21)
InChIKeyITJHDUKZVUFNDB-UHFFFAOYSA-N
MW340.34 g/mol
LogP3.22
Rot. Bonds6

About 2-N-(furan-2-ylmethyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine

2-N-(furan-2-ylmethyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine (PubChem CID 3794495) has the molecular formula C16H16N6O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2-N-(furan-2-ylmethyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(furan-2-ylmethyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
PubChem CID3794495
Molecular FormulaC16H16N6O3
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC Name2-N-(furan-2-ylmethyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCc1cccc(Nc2nc(NCc3ccco3)nc(N)c2[N+](=O)[O-])c1
InChIInChI=1S/C16H16N6O3/c1-10-4-2-5-11(8-10)19-15-13(22(23)24)14(17)20-16(21-15)18-9-12-6-3-7-25-12/h2-8H,9H2,1H3,(H4,17,18,19,20,21)
InChIKeyITJHDUKZVUFNDB-UHFFFAOYSA-N
XLogP3.22
TPSA132.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.22
H-Bond Donors ≤ 53
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)-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-(furan-2-ylmethyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine (CID 3794495) is 2-N-(furan-2-ylmethyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-(furan-2-ylmethyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-(furan-2-ylmethyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine is Cc1cccc(Nc2nc(NCc3ccco3)nc(N)c2[N+](=O)[O-])c1.
What is the InChIKey of 2-N-(furan-2-ylmethyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is ITJHDUKZVUFNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3/c1-10-4-2-5-11(8-10)19-15-13(22(23)24)14(17)20-16(21-15)18-9-12-6-3-7-25-12/h2-8H,9H2,1H3,(H4,17,18,19,20,21).
What are the key properties of 2-N-(furan-2-ylmethyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine?
2-N-(furan-2-ylmethyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 340.34 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(furan-2-ylmethyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 3794495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).