6-(azepan-1-yl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4-diamine

C16H19FN6O2 — CID 3460003

IUPAC6-(azepan-1-yl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(Nc2cccc(F)c2)nc(N2CCCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H19FN6O2/c17-11-6-5-7-12(10-11)19-16-20-14(18)13(23(24)25)15(21-16)22-8-3-1-2-4-9-22/h5-7,10H,1-4,8-9H2,(H3,18,19,20,21)
InChIKeyOGOBOJHGYLUFNS-UHFFFAOYSA-N
MW346.37 g/mol
LogP3.23
Rot. Bonds4

About 6-(azepan-1-yl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4-diamine

6-(azepan-1-yl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4-diamine (PubChem CID 3460003) has the molecular formula C16H19FN6O2 and a molecular weight of 346.37 g/mol. Its IUPAC name is 6-(azepan-1-yl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(azepan-1-yl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4-diamine
PubChem CID3460003
Molecular FormulaC16H19FN6O2
Molecular Weight346.37 g/mol
Exact Mass346.16
IUPAC Name6-(azepan-1-yl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(Nc2cccc(F)c2)nc(N2CCCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H19FN6O2/c17-11-6-5-7-12(10-11)19-16-20-14(18)13(23(24)25)15(21-16)22-8-3-1-2-4-9-22/h5-7,10H,1-4,8-9H2,(H3,18,19,20,21)
InChIKeyOGOBOJHGYLUFNS-UHFFFAOYSA-N
XLogP3.23
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 53.23
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'}

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Related Compounds

2-N-(3,4-dimethylphenyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 4301721
2-N-(3,4-dimethylphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine
CID 3718782
6-(azepan-1-yl)-2-N-(4-methylphenyl)-5-nitropyrimidine-2,4-diamine
CID 3878691
4-N-(3-fluorophenyl)-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine
CID 3958763
4-N-(2-fluorophenyl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3665152
6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine
CID 7530179
6-(4-benzylpiperazin-1-yl)-2-N-(3-methoxyphenyl)-5-nitropyrimidine-2,4-diamine
CID 3827949
6-(3,5-dimethylpiperidin-1-yl)-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 4921073
4-N-(4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine
CID 3799139
2-N-(4-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine
CID 3292310
2-N-(3,4-dimethylphenyl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7584196
6-(2,6-dimethylmorpholin-4-yl)-2-N-(3,4-dimethylphenyl)-5-nitropyrimidine-2,4-diamine
CID 3419392

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 6-(azepan-1-yl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4-diamine (CID 3460003) is 6-(azepan-1-yl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 6-(azepan-1-yl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 6-(azepan-1-yl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4-diamine is Nc1nc(Nc2cccc(F)c2)nc(N2CCCCCC2)c1[N+](=O)[O-].
What is the InChIKey of 6-(azepan-1-yl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is OGOBOJHGYLUFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN6O2/c17-11-6-5-7-12(10-11)19-16-20-14(18)13(23(24)25)15(21-16)22-8-3-1-2-4-9-22/h5-7,10H,1-4,8-9H2,(H3,18,19,20,21).
What are the key properties of 6-(azepan-1-yl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4-diamine?
6-(azepan-1-yl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 346.37 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 3460003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).