4-(4,4-dimethylazepan-1-yl)-5-fluoropyrimidin-2-amine

C12H19FN4 — CID 80842364

IUPAC4-(4,4-dimethylazepan-1-yl)-5-fluoropyrimidin-2-amine
SMILESCC1(C)CCCN(c2nc(N)ncc2F)CC1
InChIInChI=1S/C12H19FN4/c1-12(2)4-3-6-17(7-5-12)10-9(13)8-15-11(14)16-10/h8H,3-7H2,1-2H3,(H2,14,15,16)
InChIKeyGJISEYBTSMGTBP-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.21
Rot. Bonds1

About 4-(4,4-dimethylazepan-1-yl)-5-fluoropyrimidin-2-amine

4-(4,4-dimethylazepan-1-yl)-5-fluoropyrimidin-2-amine (PubChem CID 80842364) has the molecular formula C12H19FN4 and a molecular weight of 238.31 g/mol. Its IUPAC name is 4-(4,4-dimethylazepan-1-yl)-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound Name4-(4,4-dimethylazepan-1-yl)-5-fluoropyrimidin-2-amine
PubChem CID80842364
Molecular FormulaC12H19FN4
Molecular Weight238.31 g/mol
Exact Mass238.16
IUPAC Name4-(4,4-dimethylazepan-1-yl)-5-fluoropyrimidin-2-amine
SMILESCC1(C)CCCN(c2nc(N)ncc2F)CC1
InChIInChI=1S/C12H19FN4/c1-12(2)4-3-6-17(7-5-12)10-9(13)8-15-11(14)16-10/h8H,3-7H2,1-2H3,(H2,14,15,16)
InChIKeyGJISEYBTSMGTBP-UHFFFAOYSA-N
XLogP2.21
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylazepan-1-yl)-5-fluoropyrimidin-2-amine?
The IUPAC name of 4-(4,4-dimethylazepan-1-yl)-5-fluoropyrimidin-2-amine (CID 80842364) is 4-(4,4-dimethylazepan-1-yl)-5-fluoropyrimidin-2-amine.
What is the SMILES notation for 4-(4,4-dimethylazepan-1-yl)-5-fluoropyrimidin-2-amine?
The canonical SMILES for 4-(4,4-dimethylazepan-1-yl)-5-fluoropyrimidin-2-amine is CC1(C)CCCN(c2nc(N)ncc2F)CC1.
What is the InChIKey of 4-(4,4-dimethylazepan-1-yl)-5-fluoropyrimidin-2-amine?
The InChIKey is GJISEYBTSMGTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN4/c1-12(2)4-3-6-17(7-5-12)10-9(13)8-15-11(14)16-10/h8H,3-7H2,1-2H3,(H2,14,15,16).
What are the key properties of 4-(4,4-dimethylazepan-1-yl)-5-fluoropyrimidin-2-amine?
4-(4,4-dimethylazepan-1-yl)-5-fluoropyrimidin-2-amine has a molecular weight of 238.31 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylazepan-1-yl)-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 80842364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).