2-[5-(chloromethyl)-4-propan-2-ylpyrimidin-2-yl]-N,N-diethylethanamine

C14H24ClN3 — CID 114205429

IUPAC2-[5-(chloromethyl)-4-propan-2-ylpyrimidin-2-yl]-N,N-diethylethanamine
SMILESCCN(CC)CCc1ncc(CCl)c(C(C)C)n1
InChIInChI=1S/C14H24ClN3/c1-5-18(6-2)8-7-13-16-10-12(9-15)14(17-13)11(3)4/h10-11H,5-9H2,1-4H3
InChIKeyBPLZNOIJXAWZOB-UHFFFAOYSA-N
MW269.82 g/mol
LogP3.22
Rot. Bonds7

About 2-[5-(chloromethyl)-4-propan-2-ylpyrimidin-2-yl]-N,N-diethylethanamine

2-[5-(chloromethyl)-4-propan-2-ylpyrimidin-2-yl]-N,N-diethylethanamine (PubChem CID 114205429) has the molecular formula C14H24ClN3 and a molecular weight of 269.82 g/mol. Its IUPAC name is 2-[5-(chloromethyl)-4-propan-2-ylpyrimidin-2-yl]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[5-(chloromethyl)-4-propan-2-ylpyrimidin-2-yl]-N,N-diethylethanamine
PubChem CID114205429
Molecular FormulaC14H24ClN3
Molecular Weight269.82 g/mol
Exact Mass269.17
IUPAC Name2-[5-(chloromethyl)-4-propan-2-ylpyrimidin-2-yl]-N,N-diethylethanamine
SMILESCCN(CC)CCc1ncc(CCl)c(C(C)C)n1
InChIInChI=1S/C14H24ClN3/c1-5-18(6-2)8-7-13-16-10-12(9-15)14(17-13)11(3)4/h10-11H,5-9H2,1-4H3
InChIKeyBPLZNOIJXAWZOB-UHFFFAOYSA-N
XLogP3.22
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.82
LogP ≤ 53.22
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

(1S)-1-[2-[2-(diethylamino)ethyl]-4-methylpyrimidin-5-yl]ethanol
CID 103431515
5-bromo-2-[2-(diethylamino)ethyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine
CID 66301085
2-[2-(diethylamino)ethyl]-N-ethyl-5-iodopyrimidin-4-amine
CID 66301479
CID 159079953
CID 159079953
5-(chloromethyl)-2-ethylpyrimidin-4-amine
CID 118060527
N-[[4-propan-2-yl-2-(propoxymethyl)pyrimidin-5-yl]methyl]ethanamine
CID 114206812
5-(bromomethyl)-2-[(4-bromophenyl)methyl]-4-propan-2-ylpyrimidine
CID 114205767
N-[[2-(2-methylpropyl)-4-propan-2-ylpyrimidin-5-yl]methyl]propan-2-amine
CID 114206828
2-[2-(diethylamino)ethyl]-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 62009664
ethyl 2-[2-(diethylamino)ethyl]-4-ethylpyrimidine-5-carboxylate
CID 102972785
N-ethyl-N-[2-(1-propan-2-ylisoquinolin-7-yl)ethyl]propan-1-amine
CID 170589165
2-[2-(diethylamino)ethyl]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-amine
CID 62008482

Frequently Asked Questions

What is the IUPAC name of 2-[5-(chloromethyl)-4-propan-2-ylpyrimidin-2-yl]-N,N-diethylethanamine?
The IUPAC name of 2-[5-(chloromethyl)-4-propan-2-ylpyrimidin-2-yl]-N,N-diethylethanamine (CID 114205429) is 2-[5-(chloromethyl)-4-propan-2-ylpyrimidin-2-yl]-N,N-diethylethanamine.
What is the SMILES notation for 2-[5-(chloromethyl)-4-propan-2-ylpyrimidin-2-yl]-N,N-diethylethanamine?
The canonical SMILES for 2-[5-(chloromethyl)-4-propan-2-ylpyrimidin-2-yl]-N,N-diethylethanamine is CCN(CC)CCc1ncc(CCl)c(C(C)C)n1.
What is the InChIKey of 2-[5-(chloromethyl)-4-propan-2-ylpyrimidin-2-yl]-N,N-diethylethanamine?
The InChIKey is BPLZNOIJXAWZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClN3/c1-5-18(6-2)8-7-13-16-10-12(9-15)14(17-13)11(3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of 2-[5-(chloromethyl)-4-propan-2-ylpyrimidin-2-yl]-N,N-diethylethanamine?
2-[5-(chloromethyl)-4-propan-2-ylpyrimidin-2-yl]-N,N-diethylethanamine has a molecular weight of 269.82 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(chloromethyl)-4-propan-2-ylpyrimidin-2-yl]-N,N-diethylethanamine is sourced from PubChem (CID 114205429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).