6-chloro-3-[(E)-3-chloroprop-2-enyl]-2-methylpyrimidin-4-one

C8H8Cl2N2O — CID 114581637

IUPAC6-chloro-3-[(E)-3-chloroprop-2-enyl]-2-methylpyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1C/C=C/Cl
InChIInChI=1S/C8H8Cl2N2O/c1-6-11-7(10)5-8(13)12(6)4-2-3-9/h2-3,5H,4H2,1H3/b3-2+
InChIKeyPNBRVFVFAVNKFI-NSCUHMNNSA-N
MW219.07 g/mol
LogP1.96
Rot. Bonds2

About 6-chloro-3-[(E)-3-chloroprop-2-enyl]-2-methylpyrimidin-4-one

6-chloro-3-[(E)-3-chloroprop-2-enyl]-2-methylpyrimidin-4-one (PubChem CID 114581637) has the molecular formula C8H8Cl2N2O and a molecular weight of 219.07 g/mol. Its IUPAC name is 6-chloro-3-[(E)-3-chloroprop-2-enyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(E)-3-chloroprop-2-enyl]-2-methylpyrimidin-4-one
PubChem CID114581637
Molecular FormulaC8H8Cl2N2O
Molecular Weight219.07 g/mol
Exact Mass218.00
IUPAC Name6-chloro-3-[(E)-3-chloroprop-2-enyl]-2-methylpyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1C/C=C/Cl
InChIInChI=1S/C8H8Cl2N2O/c1-6-11-7(10)5-8(13)12(6)4-2-3-9/h2-3,5H,4H2,1H3/b3-2+
InChIKeyPNBRVFVFAVNKFI-NSCUHMNNSA-N
XLogP1.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.07
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(E)-3-chloroprop-2-enyl]-2-methylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-[(E)-3-chloroprop-2-enyl]-2-methylpyrimidin-4-one (CID 114581637) is 6-chloro-3-[(E)-3-chloroprop-2-enyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[(E)-3-chloroprop-2-enyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[(E)-3-chloroprop-2-enyl]-2-methylpyrimidin-4-one is Cc1nc(Cl)cc(=O)n1C/C=C/Cl.
What is the InChIKey of 6-chloro-3-[(E)-3-chloroprop-2-enyl]-2-methylpyrimidin-4-one?
The InChIKey is PNBRVFVFAVNKFI-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H8Cl2N2O/c1-6-11-7(10)5-8(13)12(6)4-2-3-9/h2-3,5H,4H2,1H3/b3-2+.
What are the key properties of 6-chloro-3-[(E)-3-chloroprop-2-enyl]-2-methylpyrimidin-4-one?
6-chloro-3-[(E)-3-chloroprop-2-enyl]-2-methylpyrimidin-4-one has a molecular weight of 219.07 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(E)-3-chloroprop-2-enyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 114581637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).