4-(chloromethyl)-2-ethyl-1H-pyrimidin-6-one

C7H9ClN2O — CID 135978502

IUPAC4-(chloromethyl)-2-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(CCl)cc(=O)[nH]1
InChIInChI=1S/C7H9ClN2O/c1-2-6-9-5(4-8)3-7(11)10-6/h3H,2,4H2,1H3,(H,9,10,11)
InChIKeyBXKRSSOYUYDMSF-UHFFFAOYSA-N
MW172.61 g/mol
LogP1.07
Rot. Bonds2

About 4-(chloromethyl)-2-ethyl-1H-pyrimidin-6-one

4-(chloromethyl)-2-ethyl-1H-pyrimidin-6-one (PubChem CID 135978502) has the molecular formula C7H9ClN2O and a molecular weight of 172.61 g/mol. Its IUPAC name is 4-(chloromethyl)-2-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(chloromethyl)-2-ethyl-1H-pyrimidin-6-one
PubChem CID135978502
Molecular FormulaC7H9ClN2O
Molecular Weight172.61 g/mol
Exact Mass172.04
IUPAC Name4-(chloromethyl)-2-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(CCl)cc(=O)[nH]1
InChIInChI=1S/C7H9ClN2O/c1-2-6-9-5(4-8)3-7(11)10-6/h3H,2,4H2,1H3,(H,9,10,11)
InChIKeyBXKRSSOYUYDMSF-UHFFFAOYSA-N
XLogP1.07
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(chloromethyl)-2-ethyl-1H-pyrimidin-6-one (CID 135978502) is 4-(chloromethyl)-2-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(chloromethyl)-2-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(chloromethyl)-2-ethyl-1H-pyrimidin-6-one is CCc1nc(CCl)cc(=O)[nH]1.
What is the InChIKey of 4-(chloromethyl)-2-ethyl-1H-pyrimidin-6-one?
The InChIKey is BXKRSSOYUYDMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O/c1-2-6-9-5(4-8)3-7(11)10-6/h3H,2,4H2,1H3,(H,9,10,11).
What are the key properties of 4-(chloromethyl)-2-ethyl-1H-pyrimidin-6-one?
4-(chloromethyl)-2-ethyl-1H-pyrimidin-6-one has a molecular weight of 172.61 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135978502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).