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

C10H13ClN2O — CID 136678798

IUPAC4-(chloromethyl)-2-(1-ethylcyclopropyl)-1H-pyrimidin-6-one
SMILESCCC1(c2nc(CCl)cc(=O)[nH]2)CC1
InChIInChI=1S/C10H13ClN2O/c1-2-10(3-4-10)9-12-7(6-11)5-8(14)13-9/h5H,2-4,6H2,1H3,(H,12,13,14)
InChIKeyCXNYIFGLFFCTCV-UHFFFAOYSA-N
MW212.68 g/mol
LogP1.95
Rot. Bonds3

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

4-(chloromethyl)-2-(1-ethylcyclopropyl)-1H-pyrimidin-6-one (PubChem CID 136678798) has the molecular formula C10H13ClN2O and a molecular weight of 212.68 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(1-ethylcyclopropyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(chloromethyl)-2-(1-ethylcyclopropyl)-1H-pyrimidin-6-one
PubChem CID136678798
Molecular FormulaC10H13ClN2O
Molecular Weight212.68 g/mol
Exact Mass212.07
IUPAC Name4-(chloromethyl)-2-(1-ethylcyclopropyl)-1H-pyrimidin-6-one
SMILESCCC1(c2nc(CCl)cc(=O)[nH]2)CC1
InChIInChI=1S/C10H13ClN2O/c1-2-10(3-4-10)9-12-7(6-11)5-8(14)13-9/h5H,2-4,6H2,1H3,(H,12,13,14)
InChIKeyCXNYIFGLFFCTCV-UHFFFAOYSA-N
XLogP1.95
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 51.95
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-(1-ethylcyclopropyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(chloromethyl)-2-(1-ethylcyclopropyl)-1H-pyrimidin-6-one (CID 136678798) is 4-(chloromethyl)-2-(1-ethylcyclopropyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(chloromethyl)-2-(1-ethylcyclopropyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(chloromethyl)-2-(1-ethylcyclopropyl)-1H-pyrimidin-6-one is CCC1(c2nc(CCl)cc(=O)[nH]2)CC1.
What is the InChIKey of 4-(chloromethyl)-2-(1-ethylcyclopropyl)-1H-pyrimidin-6-one?
The InChIKey is CXNYIFGLFFCTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O/c1-2-10(3-4-10)9-12-7(6-11)5-8(14)13-9/h5H,2-4,6H2,1H3,(H,12,13,14).
What are the key properties of 4-(chloromethyl)-2-(1-ethylcyclopropyl)-1H-pyrimidin-6-one?
4-(chloromethyl)-2-(1-ethylcyclopropyl)-1H-pyrimidin-6-one has a molecular weight of 212.68 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(1-ethylcyclopropyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136678798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).