3-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-3-methylbutan-2-one

C13H18FN3O — CID 142475938

IUPAC3-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)C1CCN(c2ncc(F)cn2)C1
InChIInChI=1S/C13H18FN3O/c1-9(18)13(2,3)10-4-5-17(8-10)12-15-6-11(14)7-16-12/h6-7,10H,4-5,8H2,1-3H3
InChIKeyNCHZJHTXYFTZQJ-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.06
Rot. Bonds3

About 3-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-3-methylbutan-2-one

3-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-3-methylbutan-2-one (PubChem CID 142475938) has the molecular formula C13H18FN3O and a molecular weight of 251.30 g/mol. Its IUPAC name is 3-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-3-methylbutan-2-one.

Molecular Properties

Compound Name3-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-3-methylbutan-2-one
PubChem CID142475938
Molecular FormulaC13H18FN3O
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC Name3-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)C1CCN(c2ncc(F)cn2)C1
InChIInChI=1S/C13H18FN3O/c1-9(18)13(2,3)10-4-5-17(8-10)12-15-6-11(14)7-16-12/h6-7,10H,4-5,8H2,1-3H3
InChIKeyNCHZJHTXYFTZQJ-UHFFFAOYSA-N
XLogP2.06
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-(5-Fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decan-1-one
CID 97385434
2-(Cyclopentylmethyl)-8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 97449801
2-[9-(5-fluoropyrimidin-2-yl)-1-oxo-2,9-diazaspiro[4.5]decan-2-yl]-N,N-dimethylacetamide
CID 118738969
2-(Cyclopropylmethyl)-9-(5-fluoropyrimidin-2-yl)-2,9-diazaspiro[4.5]decan-1-one
CID 118744475
1-[[1-(5-Fluoropyrimidin-2-yl)piperidin-4-yl]methyl]pyrrolidin-2-one
CID 14554099
1-[1-(5-Fluoropyrimidin-2-yl)piperidin-4-yl]ethanone
CID 104606097
2-[3-Tert-butyl-4-(fluoromethyl)pyrrolidin-1-yl]-5-methylpyrimidine
CID 117878018
2-[1-(5-Fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoic acid
CID 135382638
Methyl 2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoate
CID 135382789
2-[1-[(3R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]cyclopropyl]acetamide
CID 164822157
5-fluoro-2-[(3R)-3-propan-2-ylpyrrolidin-1-yl]pyrimidine
CID 169304038
4-Ethyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]azepan-3-one
CID 169655445

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-3-methylbutan-2-one?
The IUPAC name of 3-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-3-methylbutan-2-one (CID 142475938) is 3-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-3-methylbutan-2-one.
What is the SMILES notation for 3-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-3-methylbutan-2-one?
The canonical SMILES for 3-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-3-methylbutan-2-one is CC(=O)C(C)(C)C1CCN(c2ncc(F)cn2)C1.
What is the InChIKey of 3-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-3-methylbutan-2-one?
The InChIKey is NCHZJHTXYFTZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O/c1-9(18)13(2,3)10-4-5-17(8-10)12-15-6-11(14)7-16-12/h6-7,10H,4-5,8H2,1-3H3.
What are the key properties of 3-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-3-methylbutan-2-one?
3-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-3-methylbutan-2-one has a molecular weight of 251.30 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-3-methylbutan-2-one is sourced from PubChem (CID 142475938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).