(4-tert-butylpyrimidin-2-yl) 2-chloroacetate

C10H13ClN2O2 — CID 165372236

IUPAC(4-tert-butylpyrimidin-2-yl) 2-chloroacetate
SMILESCC(C)(C)c1ccnc(OC(=O)CCl)n1
InChIInChI=1S/C10H13ClN2O2/c1-10(2,3)7-4-5-12-9(13-7)15-8(14)6-11/h4-5H,6H2,1-3H3
InChIKeyCXXDQTKLPKKUBN-UHFFFAOYSA-N
MW228.68 g/mol
LogP1.92
Rot. Bonds2

About (4-tert-butylpyrimidin-2-yl) 2-chloroacetate

(4-tert-butylpyrimidin-2-yl) 2-chloroacetate (PubChem CID 165372236) has the molecular formula C10H13ClN2O2 and a molecular weight of 228.68 g/mol. Its IUPAC name is (4-tert-butylpyrimidin-2-yl) 2-chloroacetate.

Molecular Properties

Compound Name(4-tert-butylpyrimidin-2-yl) 2-chloroacetate
PubChem CID165372236
Molecular FormulaC10H13ClN2O2
Molecular Weight228.68 g/mol
Exact Mass228.07
IUPAC Name(4-tert-butylpyrimidin-2-yl) 2-chloroacetate
SMILESCC(C)(C)c1ccnc(OC(=O)CCl)n1
InChIInChI=1S/C10H13ClN2O2/c1-10(2,3)7-4-5-12-9(13-7)15-8(14)6-11/h4-5H,6H2,1-3H3
InChIKeyCXXDQTKLPKKUBN-UHFFFAOYSA-N
XLogP1.92
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-tert-butylpyrimidin-2-yl)-2-methylpropanoate
CID 116901342
4-tert-butyl-2-propan-2-yloxypyrimidine
CID 169042531
methyl 4-tert-butylpyrimidine-2-carboxylate
CID 116901231
ethyl 4-tert-butylpyrimidine-2-carboxylate
CID 71290698
ethyl 2-(2-chloropyrimidin-4-yl)-2-methylpropanoate
CID 88573880
(2S)-2-[(4-tert-butylpyrimidin-2-yl)amino]hexanoic acid
CID 122062726
1-(4-tert-butylpyrimidin-2-yl)cyclobutane-1-carboxylic acid
CID 116902739
(4-tert-butylphenyl) 4-chlorobutanoate
CID 54792710
[1-(4-tert-butylpyrimidin-2-yl)cyclopropyl]methanol
CID 116902465
3-(4-tert-butylpyrimidin-2-yl)benzoic acid
CID 116900113
methyl 2-(6-tert-butyl-2-pyridinyl)acetate
CID 176631988
2-(4,4-dimethylpentoxy)-4-(trifluoromethyl)pyrimidine
CID 59026288

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylpyrimidin-2-yl) 2-chloroacetate?
The IUPAC name of (4-tert-butylpyrimidin-2-yl) 2-chloroacetate (CID 165372236) is (4-tert-butylpyrimidin-2-yl) 2-chloroacetate.
What is the SMILES notation for (4-tert-butylpyrimidin-2-yl) 2-chloroacetate?
The canonical SMILES for (4-tert-butylpyrimidin-2-yl) 2-chloroacetate is CC(C)(C)c1ccnc(OC(=O)CCl)n1.
What is the InChIKey of (4-tert-butylpyrimidin-2-yl) 2-chloroacetate?
The InChIKey is CXXDQTKLPKKUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2/c1-10(2,3)7-4-5-12-9(13-7)15-8(14)6-11/h4-5H,6H2,1-3H3.
What are the key properties of (4-tert-butylpyrimidin-2-yl) 2-chloroacetate?
(4-tert-butylpyrimidin-2-yl) 2-chloroacetate has a molecular weight of 228.68 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylpyrimidin-2-yl) 2-chloroacetate is sourced from PubChem (CID 165372236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).