2-N-[(2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine

C11H10FN5O2 — CID 47158286

IUPAC2-N-[(2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(NCc2ccccc2F)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H10FN5O2/c12-8-4-2-1-3-7(8)5-14-11-15-6-9(17(18)19)10(13)16-11/h1-4,6H,5H2,(H3,13,14,15,16)
InChIKeyBBWQFEINRPNOAK-UHFFFAOYSA-N
MW263.23 g/mol
LogP1.72
Rot. Bonds4

About 2-N-[(2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine

2-N-[(2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 47158286) has the molecular formula C11H10FN5O2 and a molecular weight of 263.23 g/mol. Its IUPAC name is 2-N-[(2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID47158286
Molecular FormulaC11H10FN5O2
Molecular Weight263.23 g/mol
Exact Mass263.08
IUPAC Name2-N-[(2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(NCc2ccccc2F)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H10FN5O2/c12-8-4-2-1-3-7(8)5-14-11-15-6-9(17(18)19)10(13)16-11/h1-4,6H,5H2,(H3,13,14,15,16)
InChIKeyBBWQFEINRPNOAK-UHFFFAOYSA-N
XLogP1.72
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.23
LogP ≤ 51.72
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-N-[(2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine (CID 47158286) is 2-N-[(2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine is Nc1nc(NCc2ccccc2F)ncc1[N+](=O)[O-].
What is the InChIKey of 2-N-[(2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is BBWQFEINRPNOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN5O2/c12-8-4-2-1-3-7(8)5-14-11-15-6-9(17(18)19)10(13)16-11/h1-4,6H,5H2,(H3,13,14,15,16).
What are the key properties of 2-N-[(2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
2-N-[(2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 263.23 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 47158286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).