5-chloro-4-pentan-2-yloxy-1H-pyrimidin-6-one

C9H13ClN2O2 — CID 102983136

IUPAC5-chloro-4-pentan-2-yloxy-1H-pyrimidin-6-one
SMILESCCCC(C)Oc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H13ClN2O2/c1-3-4-6(2)14-9-7(10)8(13)11-5-12-9/h5-6H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyBHZBRFQPHYDPIF-UHFFFAOYSA-N
MW216.67 g/mol
LogP1.99
Rot. Bonds4

About 5-chloro-4-pentan-2-yloxy-1H-pyrimidin-6-one

5-chloro-4-pentan-2-yloxy-1H-pyrimidin-6-one (PubChem CID 102983136) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 5-chloro-4-pentan-2-yloxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-pentan-2-yloxy-1H-pyrimidin-6-one
PubChem CID102983136
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name5-chloro-4-pentan-2-yloxy-1H-pyrimidin-6-one
SMILESCCCC(C)Oc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H13ClN2O2/c1-3-4-6(2)14-9-7(10)8(13)11-5-12-9/h5-6H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyBHZBRFQPHYDPIF-UHFFFAOYSA-N
XLogP1.99
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-pentan-2-yloxy-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-pentan-2-yloxy-1H-pyrimidin-6-one (CID 102983136) is 5-chloro-4-pentan-2-yloxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-pentan-2-yloxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-pentan-2-yloxy-1H-pyrimidin-6-one is CCCC(C)Oc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-pentan-2-yloxy-1H-pyrimidin-6-one?
The InChIKey is BHZBRFQPHYDPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-3-4-6(2)14-9-7(10)8(13)11-5-12-9/h5-6H,3-4H2,1-2H3,(H,11,12,13).
What are the key properties of 5-chloro-4-pentan-2-yloxy-1H-pyrimidin-6-one?
5-chloro-4-pentan-2-yloxy-1H-pyrimidin-6-one has a molecular weight of 216.67 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-pentan-2-yloxy-1H-pyrimidin-6-one is sourced from PubChem (CID 102983136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).