[4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] hydrogen carbonate

C8H9FN4O3 — CID 118305707

IUPAC[4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] hydrogen carbonate
SMILESCN(C)/C=N/c1nc(OC(=O)O)ncc1F
InChIInChI=1S/C8H9FN4O3/c1-13(2)4-11-6-5(9)3-10-7(12-6)16-8(14)15/h3-4H,1-2H3,(H,14,15)/b11-4+
InChIKeyRVVIPEQFNYZBIT-NYYWCZLTSA-N
MW228.18 g/mol
LogP0.89
Rot. Bonds3

About [4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] hydrogen carbonate

[4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] hydrogen carbonate (PubChem CID 118305707) has the molecular formula C8H9FN4O3 and a molecular weight of 228.18 g/mol. Its IUPAC name is [4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] hydrogen carbonate
PubChem CID118305707
Molecular FormulaC8H9FN4O3
Molecular Weight228.18 g/mol
Exact Mass228.07
IUPAC Name[4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] hydrogen carbonate
SMILESCN(C)/C=N/c1nc(OC(=O)O)ncc1F
InChIInChI=1S/C8H9FN4O3/c1-13(2)4-11-6-5(9)3-10-7(12-6)16-8(14)15/h3-4H,1-2H3,(H,14,15)/b11-4+
InChIKeyRVVIPEQFNYZBIT-NYYWCZLTSA-N
XLogP0.89
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] hydrogen carbonate?
The IUPAC name of [4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] hydrogen carbonate (CID 118305707) is [4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] hydrogen carbonate.
What is the SMILES notation for [4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] hydrogen carbonate?
The canonical SMILES for [4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] hydrogen carbonate is CN(C)/C=N/c1nc(OC(=O)O)ncc1F.
What is the InChIKey of [4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] hydrogen carbonate?
The InChIKey is RVVIPEQFNYZBIT-NYYWCZLTSA-N. The full InChI is InChI=1S/C8H9FN4O3/c1-13(2)4-11-6-5(9)3-10-7(12-6)16-8(14)15/h3-4H,1-2H3,(H,14,15)/b11-4+.
What are the key properties of [4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] hydrogen carbonate?
[4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] hydrogen carbonate has a molecular weight of 228.18 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] hydrogen carbonate is sourced from PubChem (CID 118305707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).