N-(1,4-dioxepan-6-yl)-2-fluoropyrimidin-4-amine

C9H12FN3O2 — CID 164645316

IUPACN-(1,4-dioxepan-6-yl)-2-fluoropyrimidin-4-amine
SMILESFc1nccc(NC2COCCOC2)n1
InChIInChI=1S/C9H12FN3O2/c10-9-11-2-1-8(13-9)12-7-5-14-3-4-15-6-7/h1-2,7H,3-6H2,(H,11,12,13)
InChIKeyOYVXGCJXTBBERL-UHFFFAOYSA-N
MW213.21 g/mol
LogP0.44
Rot. Bonds2

About N-(1,4-dioxepan-6-yl)-2-fluoropyrimidin-4-amine

N-(1,4-dioxepan-6-yl)-2-fluoropyrimidin-4-amine (PubChem CID 164645316) has the molecular formula C9H12FN3O2 and a molecular weight of 213.21 g/mol. Its IUPAC name is N-(1,4-dioxepan-6-yl)-2-fluoropyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,4-dioxepan-6-yl)-2-fluoropyrimidin-4-amine
PubChem CID164645316
Molecular FormulaC9H12FN3O2
Molecular Weight213.21 g/mol
Exact Mass213.09
IUPAC NameN-(1,4-dioxepan-6-yl)-2-fluoropyrimidin-4-amine
SMILESFc1nccc(NC2COCCOC2)n1
InChIInChI=1S/C9H12FN3O2/c10-9-11-2-1-8(13-9)12-7-5-14-3-4-15-6-7/h1-2,7H,3-6H2,(H,11,12,13)
InChIKeyOYVXGCJXTBBERL-UHFFFAOYSA-N
XLogP0.44
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxepan-6-yl)-2-fluoropyrimidin-4-amine?
The IUPAC name of N-(1,4-dioxepan-6-yl)-2-fluoropyrimidin-4-amine (CID 164645316) is N-(1,4-dioxepan-6-yl)-2-fluoropyrimidin-4-amine.
What is the SMILES notation for N-(1,4-dioxepan-6-yl)-2-fluoropyrimidin-4-amine?
The canonical SMILES for N-(1,4-dioxepan-6-yl)-2-fluoropyrimidin-4-amine is Fc1nccc(NC2COCCOC2)n1.
What is the InChIKey of N-(1,4-dioxepan-6-yl)-2-fluoropyrimidin-4-amine?
The InChIKey is OYVXGCJXTBBERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O2/c10-9-11-2-1-8(13-9)12-7-5-14-3-4-15-6-7/h1-2,7H,3-6H2,(H,11,12,13).
What are the key properties of N-(1,4-dioxepan-6-yl)-2-fluoropyrimidin-4-amine?
N-(1,4-dioxepan-6-yl)-2-fluoropyrimidin-4-amine has a molecular weight of 213.21 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxepan-6-yl)-2-fluoropyrimidin-4-amine is sourced from PubChem (CID 164645316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).