6-chloro-3-[(5-methyloxolan-2-yl)methyl]-2-propan-2-ylpyrimidin-4-one

C13H19ClN2O2 — CID 103136914

IUPAC6-chloro-3-[(5-methyloxolan-2-yl)methyl]-2-propan-2-ylpyrimidin-4-one
SMILESCC1CCC(Cn2c(C(C)C)nc(Cl)cc2=O)O1
InChIInChI=1S/C13H19ClN2O2/c1-8(2)13-15-11(14)6-12(17)16(13)7-10-5-4-9(3)18-10/h6,8-10H,4-5,7H2,1-3H3
InChIKeyXFFJKBKWVRFADH-UHFFFAOYSA-N
MW270.76 g/mol
LogP2.59
Rot. Bonds3

About 6-chloro-3-[(5-methyloxolan-2-yl)methyl]-2-propan-2-ylpyrimidin-4-one

6-chloro-3-[(5-methyloxolan-2-yl)methyl]-2-propan-2-ylpyrimidin-4-one (PubChem CID 103136914) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 6-chloro-3-[(5-methyloxolan-2-yl)methyl]-2-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(5-methyloxolan-2-yl)methyl]-2-propan-2-ylpyrimidin-4-one
PubChem CID103136914
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name6-chloro-3-[(5-methyloxolan-2-yl)methyl]-2-propan-2-ylpyrimidin-4-one
SMILESCC1CCC(Cn2c(C(C)C)nc(Cl)cc2=O)O1
InChIInChI=1S/C13H19ClN2O2/c1-8(2)13-15-11(14)6-12(17)16(13)7-10-5-4-9(3)18-10/h6,8-10H,4-5,7H2,1-3H3
InChIKeyXFFJKBKWVRFADH-UHFFFAOYSA-N
XLogP2.59
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(5-methyloxolan-2-yl)methyl]-2-propan-2-ylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-[(5-methyloxolan-2-yl)methyl]-2-propan-2-ylpyrimidin-4-one (CID 103136914) is 6-chloro-3-[(5-methyloxolan-2-yl)methyl]-2-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[(5-methyloxolan-2-yl)methyl]-2-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[(5-methyloxolan-2-yl)methyl]-2-propan-2-ylpyrimidin-4-one is CC1CCC(Cn2c(C(C)C)nc(Cl)cc2=O)O1.
What is the InChIKey of 6-chloro-3-[(5-methyloxolan-2-yl)methyl]-2-propan-2-ylpyrimidin-4-one?
The InChIKey is XFFJKBKWVRFADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-8(2)13-15-11(14)6-12(17)16(13)7-10-5-4-9(3)18-10/h6,8-10H,4-5,7H2,1-3H3.
What are the key properties of 6-chloro-3-[(5-methyloxolan-2-yl)methyl]-2-propan-2-ylpyrimidin-4-one?
6-chloro-3-[(5-methyloxolan-2-yl)methyl]-2-propan-2-ylpyrimidin-4-one has a molecular weight of 270.76 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(5-methyloxolan-2-yl)methyl]-2-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 103136914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).