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

C15H13FN6O3 — CID 3822185

IUPAC4-N-(4-fluorophenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine
SMILESNc1nc(NCc2ccco2)nc(Nc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H13FN6O3/c16-9-3-5-10(6-4-9)19-14-12(22(23)24)13(17)20-15(21-14)18-8-11-2-1-7-25-11/h1-7H,8H2,(H4,17,18,19,20,21)
InChIKeyMYGDLKSSNMLNBG-UHFFFAOYSA-N
MW344.31 g/mol
LogP3.05
Rot. Bonds6

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

4-N-(4-fluorophenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine (PubChem CID 3822185) has the molecular formula C15H13FN6O3 and a molecular weight of 344.31 g/mol. Its IUPAC name is 4-N-(4-fluorophenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(4-fluorophenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine
PubChem CID3822185
Molecular FormulaC15H13FN6O3
Molecular Weight344.31 g/mol
Exact Mass344.10
IUPAC Name4-N-(4-fluorophenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine
SMILESNc1nc(NCc2ccco2)nc(Nc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H13FN6O3/c16-9-3-5-10(6-4-9)19-14-12(22(23)24)13(17)20-15(21-14)18-8-11-2-1-7-25-11/h1-7H,8H2,(H4,17,18,19,20,21)
InChIKeyMYGDLKSSNMLNBG-UHFFFAOYSA-N
XLogP3.05
TPSA132.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 53.05
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'}

Analyze 4-N-(4-fluorophenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine with MolForge

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

Launch Full Analysis

Related Compounds

(4-Amino-6-morpholin-4-yl-5-nitropyrimidin-2-yl)(2-furylmethyl)amine
CID 3425911
[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
N-Furan-2-ylmethyl-N'-(2-methoxy-phenyl)-5-nitro-pyrimidine-2,4,6-triamine
CID 3834358
N2-(2-furanylmethyl)-5-nitro-6-(1-pyrrolidinyl)pyrimidine-2,4-diamine
CID 4353120
2-[[6-Amino-2-(furan-2-ylmethylamino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3274218
{4-Amino-5-nitro-6-[4-benzylpiperazinyl]pyrimidin-2-yl}(2-furylmethyl)amine
CID 3579343
[4-Amino-6-(4-methylpiperidyl)-5-nitropyrimidin-2-yl](2-furylmethyl)amine
CID 3796482
N~2~-(furan-2-ylmethyl)-5-nitro-6-(piperidin-1-yl)pyrimidine-2,4-diamine
CID 3809812

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-fluorophenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(4-fluorophenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine (CID 3822185) is 4-N-(4-fluorophenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(4-fluorophenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(4-fluorophenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine is Nc1nc(NCc2ccco2)nc(Nc2ccc(F)cc2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(4-fluorophenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is MYGDLKSSNMLNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN6O3/c16-9-3-5-10(6-4-9)19-14-12(22(23)24)13(17)20-15(21-14)18-8-11-2-1-7-25-11/h1-7H,8H2,(H4,17,18,19,20,21).
What are the key properties of 4-N-(4-fluorophenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine?
4-N-(4-fluorophenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 344.31 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-fluorophenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 3822185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).