(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-(3-methoxyazetidin-1-yl)methanone

C13H18FN5O2 — CID 162356455

IUPAC(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-(3-methoxyazetidin-1-yl)methanone
SMILESCOC1CN(C(=O)c2nc(N3CCNCC3)ncc2F)C1
InChIInChI=1S/C13H18FN5O2/c1-21-9-7-19(8-9)12(20)11-10(14)6-16-13(17-11)18-4-2-15-3-5-18/h6,9,15H,2-5,7-8H2,1H3
InChIKeyBLPGIYSPFYFBTO-UHFFFAOYSA-N
MW295.32 g/mol
LogP-0.50
Rot. Bonds3

About (5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-(3-methoxyazetidin-1-yl)methanone

(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-(3-methoxyazetidin-1-yl)methanone (PubChem CID 162356455) has the molecular formula C13H18FN5O2 and a molecular weight of 295.32 g/mol. Its IUPAC name is (5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-(3-methoxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-(3-methoxyazetidin-1-yl)methanone
PubChem CID162356455
Molecular FormulaC13H18FN5O2
Molecular Weight295.32 g/mol
Exact Mass295.14
IUPAC Name(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-(3-methoxyazetidin-1-yl)methanone
SMILESCOC1CN(C(=O)c2nc(N3CCNCC3)ncc2F)C1
InChIInChI=1S/C13H18FN5O2/c1-21-9-7-19(8-9)12(20)11-10(14)6-16-13(17-11)18-4-2-15-3-5-18/h6,9,15H,2-5,7-8H2,1H3
InChIKeyBLPGIYSPFYFBTO-UHFFFAOYSA-N
XLogP-0.50
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)pyrimidine-4-carboxamide
CID 47256757
Tert-butyl 4-[5-fluoro-4-(3-methoxyazetidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167435953
1-(5-Fluoro-2-piperazin-1-ylpyrimidine-4-carbonyl)azetidine-3-carbonitrile
CID 168806670
4-[4-(2,5-Dihydropyrrole-1-carbonyl)-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde
CID 168862197
5-Fluoro-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 169090085
(5-Fluoro-2-piperidin-1-ylpyrimidin-4-yl)-(3-methoxyazetidin-1-yl)methanone
CID 169928726
1-(5-Fluoro-2-piperidin-1-ylpyrimidine-4-carbonyl)azetidine-3-carbonitrile
CID 169928733
4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde
CID 172719819
4-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde
CID 172719820
5-fluoro-N-propan-2-ylpyrimidine-4-carboxamide
CID 174282215
4-[4-[3-(Dimethylamino)pyrrolidine-1-carbonyl]-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde
CID 175378390
4-[5-Fluoro-4-(3-methoxyazetidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 175378395

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-(3-methoxyazetidin-1-yl)methanone?
The IUPAC name of (5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-(3-methoxyazetidin-1-yl)methanone (CID 162356455) is (5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-(3-methoxyazetidin-1-yl)methanone.
What is the SMILES notation for (5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-(3-methoxyazetidin-1-yl)methanone?
The canonical SMILES for (5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-(3-methoxyazetidin-1-yl)methanone is COC1CN(C(=O)c2nc(N3CCNCC3)ncc2F)C1.
What is the InChIKey of (5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-(3-methoxyazetidin-1-yl)methanone?
The InChIKey is BLPGIYSPFYFBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN5O2/c1-21-9-7-19(8-9)12(20)11-10(14)6-16-13(17-11)18-4-2-15-3-5-18/h6,9,15H,2-5,7-8H2,1H3.
What are the key properties of (5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-(3-methoxyazetidin-1-yl)methanone?
(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-(3-methoxyazetidin-1-yl)methanone has a molecular weight of 295.32 g/mol, XLogP of -0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-(3-methoxyazetidin-1-yl)methanone is sourced from PubChem (CID 162356455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).