4-N,4-N-diethyl-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine

C15H18FN5O2 — CID 23488811

IUPAC4-N,4-N-diethyl-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCCN(CC)c1ncnc(NCc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H18FN5O2/c1-3-20(4-2)15-13(21(22)23)14(18-10-19-15)17-9-11-5-7-12(16)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,17,18,19)
InChIKeyVOZJHUHCLINWBK-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.98
Rot. Bonds7

About 4-N,4-N-diethyl-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine

4-N,4-N-diethyl-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 23488811) has the molecular formula C15H18FN5O2 and a molecular weight of 319.34 g/mol. Its IUPAC name is 4-N,4-N-diethyl-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,4-N-diethyl-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
PubChem CID23488811
Molecular FormulaC15H18FN5O2
Molecular Weight319.34 g/mol
Exact Mass319.14
IUPAC Name4-N,4-N-diethyl-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCCN(CC)c1ncnc(NCc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H18FN5O2/c1-3-20(4-2)15-13(21(22)23)14(18-10-19-15)17-9-11-5-7-12(16)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,17,18,19)
InChIKeyVOZJHUHCLINWBK-UHFFFAOYSA-N
XLogP2.98
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-N,4-N-diethyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23488750
6-N-[(4-chlorophenyl)methyl]-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 23488753
6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481399
4-N,6-N-diethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine
CID 80773861
4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22537720
4-N-(4-chloro-2-methylphenyl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23485162
ethyl 2-[[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538613
4-N-butyl-4-N-methyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23491775
4-N,4-N-dibenzyl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487064
4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22528588
4-N-methyl-6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22526966
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22530601

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-diethyl-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N,4-N-diethyl-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine (CID 23488811) is 4-N,4-N-diethyl-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,4-N-diethyl-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N,4-N-diethyl-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine is CCN(CC)c1ncnc(NCc2ccc(F)cc2)c1[N+](=O)[O-].
What is the InChIKey of 4-N,4-N-diethyl-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is VOZJHUHCLINWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN5O2/c1-3-20(4-2)15-13(21(22)23)14(18-10-19-15)17-9-11-5-7-12(16)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,17,18,19).
What are the key properties of 4-N,4-N-diethyl-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine?
4-N,4-N-diethyl-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 319.34 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diethyl-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23488811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).