6-chloro-5-methoxy-3-prop-2-enylpyrimidin-4-one

C8H9ClN2O2 — CID 114585117

IUPAC6-chloro-5-methoxy-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1cnc(Cl)c(OC)c1=O
InChIInChI=1S/C8H9ClN2O2/c1-3-4-11-5-10-7(9)6(13-2)8(11)12/h3,5H,1,4H2,2H3
InChIKeyZTLAWWVPNGYNKJ-UHFFFAOYSA-N
MW200.62 g/mol
LogP1.09
Rot. Bonds3

About 6-chloro-5-methoxy-3-prop-2-enylpyrimidin-4-one

6-chloro-5-methoxy-3-prop-2-enylpyrimidin-4-one (PubChem CID 114585117) has the molecular formula C8H9ClN2O2 and a molecular weight of 200.62 g/mol. Its IUPAC name is 6-chloro-5-methoxy-3-prop-2-enylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-methoxy-3-prop-2-enylpyrimidin-4-one
PubChem CID114585117
Molecular FormulaC8H9ClN2O2
Molecular Weight200.62 g/mol
Exact Mass200.04
IUPAC Name6-chloro-5-methoxy-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1cnc(Cl)c(OC)c1=O
InChIInChI=1S/C8H9ClN2O2/c1-3-4-11-5-10-7(9)6(13-2)8(11)12/h3,5H,1,4H2,2H3
InChIKeyZTLAWWVPNGYNKJ-UHFFFAOYSA-N
XLogP1.09
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.62
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methoxy-3-prop-2-enylpyrimidin-4-one?
The IUPAC name of 6-chloro-5-methoxy-3-prop-2-enylpyrimidin-4-one (CID 114585117) is 6-chloro-5-methoxy-3-prop-2-enylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-methoxy-3-prop-2-enylpyrimidin-4-one?
The canonical SMILES for 6-chloro-5-methoxy-3-prop-2-enylpyrimidin-4-one is C=CCn1cnc(Cl)c(OC)c1=O.
What is the InChIKey of 6-chloro-5-methoxy-3-prop-2-enylpyrimidin-4-one?
The InChIKey is ZTLAWWVPNGYNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O2/c1-3-4-11-5-10-7(9)6(13-2)8(11)12/h3,5H,1,4H2,2H3.
What are the key properties of 6-chloro-5-methoxy-3-prop-2-enylpyrimidin-4-one?
6-chloro-5-methoxy-3-prop-2-enylpyrimidin-4-one has a molecular weight of 200.62 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methoxy-3-prop-2-enylpyrimidin-4-one is sourced from PubChem (CID 114585117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).