4-(chloromethyl)-2-propan-2-yl-5-propoxypyrimidine

C11H17ClN2O — CID 62087446

IUPAC4-(chloromethyl)-2-propan-2-yl-5-propoxypyrimidine
SMILESCCCOc1cnc(C(C)C)nc1CCl
InChIInChI=1S/C11H17ClN2O/c1-4-5-15-10-7-13-11(8(2)3)14-9(10)6-12/h7-8H,4-6H2,1-3H3
InChIKeyQKMUAWMPGLOQAS-UHFFFAOYSA-N
MW228.72 g/mol
LogP3.13
Rot. Bonds5

About 4-(chloromethyl)-2-propan-2-yl-5-propoxypyrimidine

4-(chloromethyl)-2-propan-2-yl-5-propoxypyrimidine (PubChem CID 62087446) has the molecular formula C11H17ClN2O and a molecular weight of 228.72 g/mol. Its IUPAC name is 4-(chloromethyl)-2-propan-2-yl-5-propoxypyrimidine.

Molecular Properties

Compound Name4-(chloromethyl)-2-propan-2-yl-5-propoxypyrimidine
PubChem CID62087446
Molecular FormulaC11H17ClN2O
Molecular Weight228.72 g/mol
Exact Mass228.10
IUPAC Name4-(chloromethyl)-2-propan-2-yl-5-propoxypyrimidine
SMILESCCCOc1cnc(C(C)C)nc1CCl
InChIInChI=1S/C11H17ClN2O/c1-4-5-15-10-7-13-11(8(2)3)14-9(10)6-12/h7-8H,4-6H2,1-3H3
InChIKeyQKMUAWMPGLOQAS-UHFFFAOYSA-N
XLogP3.13
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-5-(2-methylpentoxy)-2-propan-2-ylpyrimidine
CID 103284564
(5-hexoxy-2-propan-2-ylpyrimidin-4-yl)methanol
CID 62087433
4-(chloromethyl)-5-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2-propan-2-ylpyrimidine
CID 62086914
4-(chloromethyl)-5-(2-ethoxyphenoxy)-2-propan-2-ylpyrimidine
CID 62088524
4-(chloromethyl)-5-(3,5-dichlorophenoxy)-2-propan-2-ylpyrimidine
CID 62088348
N-[[5-(2-methoxyethoxy)-2-propan-2-ylpyrimidin-4-yl]methyl]propan-1-amine
CID 62291090
4-(chloromethyl)-N-ethyl-N-methyl-2-propan-2-ylpyrimidin-5-amine
CID 62088695
3-[4-(aminomethyl)-2-propan-2-ylpyrimidin-5-yl]oxy-N,N-dimethylpropan-1-amine
CID 62298226
4-(chloromethyl)-N-methyl-N-pentyl-2-propan-2-ylpyrimidin-5-amine
CID 62086546
N-butan-2-yl-4-(chloromethyl)-N-ethyl-2-propan-2-ylpyrimidin-5-amine
CID 55032896
4-(chloromethyl)-5-[3-(methoxymethyl)phenoxy]-2-propan-2-ylpyrimidine
CID 63986857
N-methyl-1-[5-(2-methylpentoxy)-2-propan-2-ylpyrimidin-4-yl]methanamine
CID 103285362

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-propan-2-yl-5-propoxypyrimidine?
The IUPAC name of 4-(chloromethyl)-2-propan-2-yl-5-propoxypyrimidine (CID 62087446) is 4-(chloromethyl)-2-propan-2-yl-5-propoxypyrimidine.
What is the SMILES notation for 4-(chloromethyl)-2-propan-2-yl-5-propoxypyrimidine?
The canonical SMILES for 4-(chloromethyl)-2-propan-2-yl-5-propoxypyrimidine is CCCOc1cnc(C(C)C)nc1CCl.
What is the InChIKey of 4-(chloromethyl)-2-propan-2-yl-5-propoxypyrimidine?
The InChIKey is QKMUAWMPGLOQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O/c1-4-5-15-10-7-13-11(8(2)3)14-9(10)6-12/h7-8H,4-6H2,1-3H3.
What are the key properties of 4-(chloromethyl)-2-propan-2-yl-5-propoxypyrimidine?
4-(chloromethyl)-2-propan-2-yl-5-propoxypyrimidine has a molecular weight of 228.72 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-propan-2-yl-5-propoxypyrimidine is sourced from PubChem (CID 62087446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).