5-fluoro-4-(2-methylbut-3-yn-2-yloxy)-N-propylpyrimidin-2-amine

C12H16FN3O — CID 113461420

IUPAC5-fluoro-4-(2-methylbut-3-yn-2-yloxy)-N-propylpyrimidin-2-amine
SMILESC#CC(C)(C)Oc1nc(NCCC)ncc1F
InChIInChI=1S/C12H16FN3O/c1-5-7-14-11-15-8-9(13)10(16-11)17-12(3,4)6-2/h2,8H,5,7H2,1,3-4H3,(H,14,15,16)
InChIKeyAEBDOXVPNBRUEO-UHFFFAOYSA-N
MW237.28 g/mol
LogP2.23
Rot. Bonds5

About 5-fluoro-4-(2-methylbut-3-yn-2-yloxy)-N-propylpyrimidin-2-amine

5-fluoro-4-(2-methylbut-3-yn-2-yloxy)-N-propylpyrimidin-2-amine (PubChem CID 113461420) has the molecular formula C12H16FN3O and a molecular weight of 237.28 g/mol. Its IUPAC name is 5-fluoro-4-(2-methylbut-3-yn-2-yloxy)-N-propylpyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(2-methylbut-3-yn-2-yloxy)-N-propylpyrimidin-2-amine
PubChem CID113461420
Molecular FormulaC12H16FN3O
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC Name5-fluoro-4-(2-methylbut-3-yn-2-yloxy)-N-propylpyrimidin-2-amine
SMILESC#CC(C)(C)Oc1nc(NCCC)ncc1F
InChIInChI=1S/C12H16FN3O/c1-5-7-14-11-15-8-9(13)10(16-11)17-12(3,4)6-2/h2,8H,5,7H2,1,3-4H3,(H,14,15,16)
InChIKeyAEBDOXVPNBRUEO-UHFFFAOYSA-N
XLogP2.23
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-4-phenoxy-N-propylpyrimidin-2-amine
CID 80869263
5-fluoro-4-(4-fluorophenoxy)-N-propylpyrimidin-2-amine
CID 80870299
3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]oxypropan-1-ol
CID 80866703
4-cyclobutyloxy-5-fluoro-N-propylpyrimidin-2-amine
CID 80872871
4-(3-bromo-4-fluorophenoxy)-5-fluoro-N-propylpyrimidin-2-amine
CID 83237096
4-(2,3-difluorophenoxy)-5-fluoro-N-propylpyrimidin-2-amine
CID 80879085
4-cycloheptyloxy-5-fluoro-N-propylpyrimidin-2-amine
CID 80870969
5-fluoro-4-(oxan-4-yloxy)-N-propylpyrimidin-2-amine
CID 80872902
5-bromo-4-[(2-methylpropan-2-yl)oxy]-N-propylpyrimidin-2-amine
CID 80861307
4-(2,3-dimethylphenoxy)-5-fluoro-N-propylpyrimidin-2-amine
CID 80864481
5-fluoro-4-N-(2-methylbutan-2-yl)-2-N-propylpyrimidine-2,4-diamine
CID 80767954
3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]oxy-4-methylbenzonitrile
CID 107662517

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(2-methylbut-3-yn-2-yloxy)-N-propylpyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(2-methylbut-3-yn-2-yloxy)-N-propylpyrimidin-2-amine (CID 113461420) is 5-fluoro-4-(2-methylbut-3-yn-2-yloxy)-N-propylpyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(2-methylbut-3-yn-2-yloxy)-N-propylpyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(2-methylbut-3-yn-2-yloxy)-N-propylpyrimidin-2-amine is C#CC(C)(C)Oc1nc(NCCC)ncc1F.
What is the InChIKey of 5-fluoro-4-(2-methylbut-3-yn-2-yloxy)-N-propylpyrimidin-2-amine?
The InChIKey is AEBDOXVPNBRUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O/c1-5-7-14-11-15-8-9(13)10(16-11)17-12(3,4)6-2/h2,8H,5,7H2,1,3-4H3,(H,14,15,16).
What are the key properties of 5-fluoro-4-(2-methylbut-3-yn-2-yloxy)-N-propylpyrimidin-2-amine?
5-fluoro-4-(2-methylbut-3-yn-2-yloxy)-N-propylpyrimidin-2-amine has a molecular weight of 237.28 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(2-methylbut-3-yn-2-yloxy)-N-propylpyrimidin-2-amine is sourced from PubChem (CID 113461420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).