4-N-(4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine

C14H15FN6O2 — CID 3799139

IUPAC4-N-(4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine
SMILESNc1nc(N2CCCC2)nc(Nc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H15FN6O2/c15-9-3-5-10(6-4-9)17-13-11(21(22)23)12(16)18-14(19-13)20-7-1-2-8-20/h3-6H,1-2,7-8H2,(H3,16,17,18,19)
InChIKeyGJRJSHMBCOLHLW-UHFFFAOYSA-N
MW318.31 g/mol
LogP2.45
Rot. Bonds4

About 4-N-(4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine

4-N-(4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine (PubChem CID 3799139) has the molecular formula C14H15FN6O2 and a molecular weight of 318.31 g/mol. Its IUPAC name is 4-N-(4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine
PubChem CID3799139
Molecular FormulaC14H15FN6O2
Molecular Weight318.31 g/mol
Exact Mass318.12
IUPAC Name4-N-(4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine
SMILESNc1nc(N2CCCC2)nc(Nc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H15FN6O2/c15-9-3-5-10(6-4-9)17-13-11(21(22)23)12(16)18-14(19-13)20-7-1-2-8-20/h3-6H,1-2,7-8H2,(H3,16,17,18,19)
InChIKeyGJRJSHMBCOLHLW-UHFFFAOYSA-N
XLogP2.45
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine 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

2-(azepan-1-yl)-4-N-(4-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 3784004
4-N-(4-methoxyphenyl)-2-morpholin-4-yl-5-nitropyrimidine-4,6-diamine
CID 3286273
4-N-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3618804
4-N-cyclohexyl-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine
CID 3807592
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 25352579
4-N-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3311464
4-N-(2-fluorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine
CID 7473940
4-N-(3-methylphenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine
CID 7479587
4-N-(4-fluorophenyl)-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 7509536
6-(azepan-1-yl)-2-N-(4-methylphenyl)-5-nitropyrimidine-2,4-diamine
CID 3878691
2-N-[(4-chlorophenyl)methyl]-4-N-(4-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3429791
2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 7463225

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine (CID 3799139) is 4-N-(4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine is Nc1nc(N2CCCC2)nc(Nc2ccc(F)cc2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine?
The InChIKey is GJRJSHMBCOLHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN6O2/c15-9-3-5-10(6-4-9)17-13-11(21(22)23)12(16)18-14(19-13)20-7-1-2-8-20/h3-6H,1-2,7-8H2,(H3,16,17,18,19).
What are the key properties of 4-N-(4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine?
4-N-(4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine has a molecular weight of 318.31 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 3799139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).