(4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]azepan-4-ol

C12H19FN4O — CID 164633400

IUPAC(4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]azepan-4-ol
SMILESCN(C)c1nc(N2CCC[C@H](O)CC2)ncc1F
InChIInChI=1S/C12H19FN4O/c1-16(2)11-10(13)8-14-12(15-11)17-6-3-4-9(18)5-7-17/h8-9,18H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyTWFNRZKHJPFXKW-VIFPVBQESA-N
MW254.31 g/mol
LogP1.03
Rot. Bonds2

About (4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]azepan-4-ol

(4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]azepan-4-ol (PubChem CID 164633400) has the molecular formula C12H19FN4O and a molecular weight of 254.31 g/mol. Its IUPAC name is (4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]azepan-4-ol.

Molecular Properties

Compound Name(4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]azepan-4-ol
PubChem CID164633400
Molecular FormulaC12H19FN4O
Molecular Weight254.31 g/mol
Exact Mass254.15
IUPAC Name(4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]azepan-4-ol
SMILESCN(C)c1nc(N2CCC[C@H](O)CC2)ncc1F
InChIInChI=1S/C12H19FN4O/c1-16(2)11-10(13)8-14-12(15-11)17-6-3-4-9(18)5-7-17/h8-9,18H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyTWFNRZKHJPFXKW-VIFPVBQESA-N
XLogP1.03
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]azepan-4-ol?
The IUPAC name of (4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]azepan-4-ol (CID 164633400) is (4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]azepan-4-ol.
What is the SMILES notation for (4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]azepan-4-ol?
The canonical SMILES for (4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]azepan-4-ol is CN(C)c1nc(N2CCC[C@H](O)CC2)ncc1F.
What is the InChIKey of (4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]azepan-4-ol?
The InChIKey is TWFNRZKHJPFXKW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19FN4O/c1-16(2)11-10(13)8-14-12(15-11)17-6-3-4-9(18)5-7-17/h8-9,18H,3-7H2,1-2H3/t9-/m0/s1.
What are the key properties of (4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]azepan-4-ol?
(4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]azepan-4-ol has a molecular weight of 254.31 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]azepan-4-ol is sourced from PubChem (CID 164633400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).