5-chloro-4-ethyl-6-(isocyanomethyl)-1H-pyrimidin-2-one

C8H8ClN3O — CID 83485031

IUPAC5-chloro-4-ethyl-6-(isocyanomethyl)-1H-pyrimidin-2-one
SMILES[C-]#[N+]Cc1[nH]c(=O)nc(CC)c1Cl
InChIInChI=1S/C8H8ClN3O/c1-3-5-7(9)6(4-10-2)12-8(13)11-5/h3-4H2,1H3,(H,11,12,13)
InChIKeyQWYPXMOMLSYBEF-UHFFFAOYSA-N
MW197.62 g/mol
LogP1.40
Rot. Bonds2

About 5-chloro-4-ethyl-6-(isocyanomethyl)-1H-pyrimidin-2-one

5-chloro-4-ethyl-6-(isocyanomethyl)-1H-pyrimidin-2-one (PubChem CID 83485031) has the molecular formula C8H8ClN3O and a molecular weight of 197.62 g/mol. Its IUPAC name is 5-chloro-4-ethyl-6-(isocyanomethyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-chloro-4-ethyl-6-(isocyanomethyl)-1H-pyrimidin-2-one
PubChem CID83485031
Molecular FormulaC8H8ClN3O
Molecular Weight197.62 g/mol
Exact Mass197.04
IUPAC Name5-chloro-4-ethyl-6-(isocyanomethyl)-1H-pyrimidin-2-one
SMILES[C-]#[N+]Cc1[nH]c(=O)nc(CC)c1Cl
InChIInChI=1S/C8H8ClN3O/c1-3-5-7(9)6(4-10-2)12-8(13)11-5/h3-4H2,1H3,(H,11,12,13)
InChIKeyQWYPXMOMLSYBEF-UHFFFAOYSA-N
XLogP1.40
TPSA50.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-(2-isocyanoethyl)-6-methyl-1H-pyrimidin-2-one
CID 83485033
2-(5-chloro-4-ethyl-2-oxo-1H-pyrimidin-6-yl)acetonitrile
CID 84774628

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-ethyl-6-(isocyanomethyl)-1H-pyrimidin-2-one?
The IUPAC name of 5-chloro-4-ethyl-6-(isocyanomethyl)-1H-pyrimidin-2-one (CID 83485031) is 5-chloro-4-ethyl-6-(isocyanomethyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 5-chloro-4-ethyl-6-(isocyanomethyl)-1H-pyrimidin-2-one?
The canonical SMILES for 5-chloro-4-ethyl-6-(isocyanomethyl)-1H-pyrimidin-2-one is [C-]#[N+]Cc1[nH]c(=O)nc(CC)c1Cl.
What is the InChIKey of 5-chloro-4-ethyl-6-(isocyanomethyl)-1H-pyrimidin-2-one?
The InChIKey is QWYPXMOMLSYBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3O/c1-3-5-7(9)6(4-10-2)12-8(13)11-5/h3-4H2,1H3,(H,11,12,13).
What are the key properties of 5-chloro-4-ethyl-6-(isocyanomethyl)-1H-pyrimidin-2-one?
5-chloro-4-ethyl-6-(isocyanomethyl)-1H-pyrimidin-2-one has a molecular weight of 197.62 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-ethyl-6-(isocyanomethyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 83485031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).