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

C16H16N6O4 — CID 3834358

IUPAC2-N-(furan-2-ylmethyl)-4-N-(2-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCOc1ccccc1Nc1nc(NCc2ccco2)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C16H16N6O4/c1-25-12-7-3-2-6-11(12)19-15-13(22(23)24)14(17)20-16(21-15)18-9-10-5-4-8-26-10/h2-8H,9H2,1H3,(H4,17,18,19,20,21)
InChIKeyFQANZQDONBVFDT-UHFFFAOYSA-N
MW356.34 g/mol
LogP2.92
Rot. Bonds7

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

2-N-(furan-2-ylmethyl)-4-N-(2-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine (PubChem CID 3834358) has the molecular formula C16H16N6O4 and a molecular weight of 356.34 g/mol. Its IUPAC name is 2-N-(furan-2-ylmethyl)-4-N-(2-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(furan-2-ylmethyl)-4-N-(2-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
PubChem CID3834358
Molecular FormulaC16H16N6O4
Molecular Weight356.34 g/mol
Exact Mass356.12
IUPAC Name2-N-(furan-2-ylmethyl)-4-N-(2-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCOc1ccccc1Nc1nc(NCc2ccco2)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C16H16N6O4/c1-25-12-7-3-2-6-11(12)19-15-13(22(23)24)14(17)20-16(21-15)18-9-10-5-4-8-26-10/h2-8H,9H2,1H3,(H4,17,18,19,20,21)
InChIKeyFQANZQDONBVFDT-UHFFFAOYSA-N
XLogP2.92
TPSA141.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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Related Compounds

(4-Amino-6-morpholin-4-yl-5-nitropyrimidin-2-yl)(2-furylmethyl)amine
CID 3425911
4-N-(2-methoxyphenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine
CID 3541811
[4-Amino-6-(4-methylpiperazinyl)-5-nitropyrimidin-2-yl](2-furylmethyl)amine
CID 3571272
2-N-(4-chlorophenyl)-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine
CID 3624808
N'-(2,5-Dimethoxy-phenyl)-N-furan-2-ylmethyl-5-nitro-pyrimidine-2,4,6-triamine
CID 3632532
N-Furan-2-ylmethyl-5-nitro-N'-m-tolyl-pyrimidine-2,4,6-triamine
CID 3794495
{6-Amino-2-[(2-furylmethyl)amino]-5-nitropyrimidin-4-yl}(4-ethoxyphenyl)amine
CID 3821814
4-N-(4-fluorophenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine
CID 3822185
4-N-(2-methoxyphenyl)-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine
CID 3937798
N2-(2-furanylmethyl)-5-nitro-6-(1-pyrrolidinyl)pyrimidine-2,4-diamine
CID 4353120
N-(3-Dimethylamino-propyl)-N'-(2-methoxy-phenyl)-5-nitro-pyrimidine-2,4,6-triamine
CID 4396771
2-[[6-Amino-2-(furan-2-ylmethylamino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3274218

Frequently Asked Questions

What is the IUPAC name of 2-N-(furan-2-ylmethyl)-4-N-(2-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-(furan-2-ylmethyl)-4-N-(2-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine (CID 3834358) is 2-N-(furan-2-ylmethyl)-4-N-(2-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-(furan-2-ylmethyl)-4-N-(2-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-(furan-2-ylmethyl)-4-N-(2-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine is COc1ccccc1Nc1nc(NCc2ccco2)nc(N)c1[N+](=O)[O-].
What is the InChIKey of 2-N-(furan-2-ylmethyl)-4-N-(2-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is FQANZQDONBVFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O4/c1-25-12-7-3-2-6-11(12)19-15-13(22(23)24)14(17)20-16(21-15)18-9-10-5-4-8-26-10/h2-8H,9H2,1H3,(H4,17,18,19,20,21).
What are the key properties of 2-N-(furan-2-ylmethyl)-4-N-(2-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
2-N-(furan-2-ylmethyl)-4-N-(2-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 356.34 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(furan-2-ylmethyl)-4-N-(2-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 3834358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).