6-chloro-5-methoxy-3-[(E)-3-phenylprop-2-enyl]pyrimidin-4-one

C14H13ClN2O2 — CID 114585113

IUPAC6-chloro-5-methoxy-3-[(E)-3-phenylprop-2-enyl]pyrimidin-4-one
SMILESCOc1c(Cl)ncn(C/C=C/c2ccccc2)c1=O
InChIInChI=1S/C14H13ClN2O2/c1-19-12-13(15)16-10-17(14(12)18)9-5-8-11-6-3-2-4-7-11/h2-8,10H,9H2,1H3/b8-5+
InChIKeyWQWKTLDBESFKGZ-VMPITWQZSA-N
MW276.72 g/mol
LogP2.62
Rot. Bonds4

About 6-chloro-5-methoxy-3-[(E)-3-phenylprop-2-enyl]pyrimidin-4-one

6-chloro-5-methoxy-3-[(E)-3-phenylprop-2-enyl]pyrimidin-4-one (PubChem CID 114585113) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is 6-chloro-5-methoxy-3-[(E)-3-phenylprop-2-enyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-methoxy-3-[(E)-3-phenylprop-2-enyl]pyrimidin-4-one
PubChem CID114585113
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Name6-chloro-5-methoxy-3-[(E)-3-phenylprop-2-enyl]pyrimidin-4-one
SMILESCOc1c(Cl)ncn(C/C=C/c2ccccc2)c1=O
InChIInChI=1S/C14H13ClN2O2/c1-19-12-13(15)16-10-17(14(12)18)9-5-8-11-6-3-2-4-7-11/h2-8,10H,9H2,1H3/b8-5+
InChIKeyWQWKTLDBESFKGZ-VMPITWQZSA-N
XLogP2.62
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6,7-dimethoxy-3-[(E)-3-phenylprop-2-enyl]quinazolin-4-one
CID 29148303
6-chloro-5-methoxy-3-prop-2-enylpyrimidin-4-one
CID 114585117
3-[(E)-3-phenylprop-2-enyl]quinazolin-4-one
CID 7772208
6-chloro-3-[(2-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 114585464
6-chloro-3-[(4-chlorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 114585475
1-tert-butyl-5-[(E)-3-phenylprop-2-enyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 75382006
6-ethyl-3-[(E)-3-phenylprop-2-enyl]thieno[2,3-d]pyrimidin-4-one
CID 18100074
1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione
CID 5395996
3-(3-methoxyphenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one
CID 5310315
3-(3-methoxyphenyl)-6-(3-phenylprop-2-enyl)triazolo[4,5-d]pyrimidin-7-one
CID 6619719
2-[(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)methyl]benzamide
CID 114585427
3-(4-chlorophenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one
CID 7476005

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methoxy-3-[(E)-3-phenylprop-2-enyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-5-methoxy-3-[(E)-3-phenylprop-2-enyl]pyrimidin-4-one (CID 114585113) is 6-chloro-5-methoxy-3-[(E)-3-phenylprop-2-enyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-methoxy-3-[(E)-3-phenylprop-2-enyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-methoxy-3-[(E)-3-phenylprop-2-enyl]pyrimidin-4-one is COc1c(Cl)ncn(C/C=C/c2ccccc2)c1=O.
What is the InChIKey of 6-chloro-5-methoxy-3-[(E)-3-phenylprop-2-enyl]pyrimidin-4-one?
The InChIKey is WQWKTLDBESFKGZ-VMPITWQZSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-19-12-13(15)16-10-17(14(12)18)9-5-8-11-6-3-2-4-7-11/h2-8,10H,9H2,1H3/b8-5+.
What are the key properties of 6-chloro-5-methoxy-3-[(E)-3-phenylprop-2-enyl]pyrimidin-4-one?
6-chloro-5-methoxy-3-[(E)-3-phenylprop-2-enyl]pyrimidin-4-one has a molecular weight of 276.72 g/mol, XLogP of 2.62, 4 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-[(E)-3-phenylprop-2-enyl]pyrimidin-4-one is sourced from PubChem (CID 114585113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).