4-(chloromethyl)-2-(2-methyloxan-2-yl)pyrimidine

C11H15ClN2O — CID 80680631

IUPAC4-(chloromethyl)-2-(2-methyloxan-2-yl)pyrimidine
SMILESCC1(c2nccc(CCl)n2)CCCCO1
InChIInChI=1S/C11H15ClN2O/c1-11(5-2-3-7-15-11)10-13-6-4-9(8-12)14-10/h4,6H,2-3,5,7-8H2,1H3
InChIKeyCECDOBOEQCNPAJ-UHFFFAOYSA-N
MW226.71 g/mol
LogP2.63
Rot. Bonds2

About 4-(chloromethyl)-2-(2-methyloxan-2-yl)pyrimidine

4-(chloromethyl)-2-(2-methyloxan-2-yl)pyrimidine (PubChem CID 80680631) has the molecular formula C11H15ClN2O and a molecular weight of 226.71 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(2-methyloxan-2-yl)pyrimidine.

Molecular Properties

Compound Name4-(chloromethyl)-2-(2-methyloxan-2-yl)pyrimidine
PubChem CID80680631
Molecular FormulaC11H15ClN2O
Molecular Weight226.71 g/mol
Exact Mass226.09
IUPAC Name4-(chloromethyl)-2-(2-methyloxan-2-yl)pyrimidine
SMILESCC1(c2nccc(CCl)n2)CCCCO1
InChIInChI=1S/C11H15ClN2O/c1-11(5-2-3-7-15-11)10-13-6-4-9(8-12)14-10/h4,6H,2-3,5,7-8H2,1H3
InChIKeyCECDOBOEQCNPAJ-UHFFFAOYSA-N
XLogP2.63
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.71
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-methyloxan-2-yl)pyrimidine?
The IUPAC name of 4-(chloromethyl)-2-(2-methyloxan-2-yl)pyrimidine (CID 80680631) is 4-(chloromethyl)-2-(2-methyloxan-2-yl)pyrimidine.
What is the SMILES notation for 4-(chloromethyl)-2-(2-methyloxan-2-yl)pyrimidine?
The canonical SMILES for 4-(chloromethyl)-2-(2-methyloxan-2-yl)pyrimidine is CC1(c2nccc(CCl)n2)CCCCO1.
What is the InChIKey of 4-(chloromethyl)-2-(2-methyloxan-2-yl)pyrimidine?
The InChIKey is CECDOBOEQCNPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O/c1-11(5-2-3-7-15-11)10-13-6-4-9(8-12)14-10/h4,6H,2-3,5,7-8H2,1H3.
What are the key properties of 4-(chloromethyl)-2-(2-methyloxan-2-yl)pyrimidine?
4-(chloromethyl)-2-(2-methyloxan-2-yl)pyrimidine has a molecular weight of 226.71 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(2-methyloxan-2-yl)pyrimidine is sourced from PubChem (CID 80680631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).