1-[4-[2-[5-(3-fluoropropyl)pyrimidin-2-yl]acetyl]cyclohexyl]pentan-3-one

C20H29FN2O2 — CID 70445648

IUPAC1-[4-[2-[5-(3-fluoropropyl)pyrimidin-2-yl]acetyl]cyclohexyl]pentan-3-one
SMILESCCC(=O)CCC1CCC(C(=O)Cc2ncc(CCCF)cn2)CC1
InChIInChI=1S/C20H29FN2O2/c1-2-18(24)10-7-15-5-8-17(9-6-15)19(25)12-20-22-13-16(14-23-20)4-3-11-21/h13-15,17H,2-12H2,1H3
InChIKeyUPHXSZHBHXSVBA-UHFFFAOYSA-N
MW348.46 g/mol
LogP4.06
Rot. Bonds10

About 1-[4-[2-[5-(3-fluoropropyl)pyrimidin-2-yl]acetyl]cyclohexyl]pentan-3-one

1-[4-[2-[5-(3-fluoropropyl)pyrimidin-2-yl]acetyl]cyclohexyl]pentan-3-one (PubChem CID 70445648) has the molecular formula C20H29FN2O2 and a molecular weight of 348.46 g/mol. Its IUPAC name is 1-[4-[2-[5-(3-fluoropropyl)pyrimidin-2-yl]acetyl]cyclohexyl]pentan-3-one.

Molecular Properties

Compound Name1-[4-[2-[5-(3-fluoropropyl)pyrimidin-2-yl]acetyl]cyclohexyl]pentan-3-one
PubChem CID70445648
Molecular FormulaC20H29FN2O2
Molecular Weight348.46 g/mol
Exact Mass348.22
IUPAC Name1-[4-[2-[5-(3-fluoropropyl)pyrimidin-2-yl]acetyl]cyclohexyl]pentan-3-one
SMILESCCC(=O)CCC1CCC(C(=O)Cc2ncc(CCCF)cn2)CC1
InChIInChI=1S/C20H29FN2O2/c1-2-18(24)10-7-15-5-8-17(9-6-15)19(25)12-20-22-13-16(14-23-20)4-3-11-21/h13-15,17H,2-12H2,1H3
InChIKeyUPHXSZHBHXSVBA-UHFFFAOYSA-N
XLogP4.06
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[5-(3-fluoropropyl)pyrimidin-2-yl]acetyl]cyclohexyl]pentan-3-one?
The IUPAC name of 1-[4-[2-[5-(3-fluoropropyl)pyrimidin-2-yl]acetyl]cyclohexyl]pentan-3-one (CID 70445648) is 1-[4-[2-[5-(3-fluoropropyl)pyrimidin-2-yl]acetyl]cyclohexyl]pentan-3-one.
What is the SMILES notation for 1-[4-[2-[5-(3-fluoropropyl)pyrimidin-2-yl]acetyl]cyclohexyl]pentan-3-one?
The canonical SMILES for 1-[4-[2-[5-(3-fluoropropyl)pyrimidin-2-yl]acetyl]cyclohexyl]pentan-3-one is CCC(=O)CCC1CCC(C(=O)Cc2ncc(CCCF)cn2)CC1.
What is the InChIKey of 1-[4-[2-[5-(3-fluoropropyl)pyrimidin-2-yl]acetyl]cyclohexyl]pentan-3-one?
The InChIKey is UPHXSZHBHXSVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O2/c1-2-18(24)10-7-15-5-8-17(9-6-15)19(25)12-20-22-13-16(14-23-20)4-3-11-21/h13-15,17H,2-12H2,1H3.
What are the key properties of 1-[4-[2-[5-(3-fluoropropyl)pyrimidin-2-yl]acetyl]cyclohexyl]pentan-3-one?
1-[4-[2-[5-(3-fluoropropyl)pyrimidin-2-yl]acetyl]cyclohexyl]pentan-3-one has a molecular weight of 348.46 g/mol, XLogP of 4.06, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[5-(3-fluoropropyl)pyrimidin-2-yl]acetyl]cyclohexyl]pentan-3-one is sourced from PubChem (CID 70445648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).