2-[2-(chloromethyl)pyrrolidin-1-yl]-4-propan-2-yloxypyrimidine

C12H18ClN3O — CID 112639218

IUPAC2-[2-(chloromethyl)pyrrolidin-1-yl]-4-propan-2-yloxypyrimidine
SMILESCC(C)Oc1ccnc(N2CCCC2CCl)n1
InChIInChI=1S/C12H18ClN3O/c1-9(2)17-11-5-6-14-12(15-11)16-7-3-4-10(16)8-13/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyIVLJFCBHDBSRDV-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.47
Rot. Bonds4

About 2-[2-(chloromethyl)pyrrolidin-1-yl]-4-propan-2-yloxypyrimidine

2-[2-(chloromethyl)pyrrolidin-1-yl]-4-propan-2-yloxypyrimidine (PubChem CID 112639218) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 2-[2-(chloromethyl)pyrrolidin-1-yl]-4-propan-2-yloxypyrimidine.

Molecular Properties

Compound Name2-[2-(chloromethyl)pyrrolidin-1-yl]-4-propan-2-yloxypyrimidine
PubChem CID112639218
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name2-[2-(chloromethyl)pyrrolidin-1-yl]-4-propan-2-yloxypyrimidine
SMILESCC(C)Oc1ccnc(N2CCCC2CCl)n1
InChIInChI=1S/C12H18ClN3O/c1-9(2)17-11-5-6-14-12(15-11)16-7-3-4-10(16)8-13/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyIVLJFCBHDBSRDV-UHFFFAOYSA-N
XLogP2.47
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.47
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

N-[[1-(4-propan-2-yloxypyrimidin-2-yl)piperidin-2-yl]methyl]cyclopropanamine
CID 115975643
[1-(4-methoxypyrimidin-2-yl)pyrrolidin-2-yl]methanamine
CID 62593689
N-[[1-(4-methoxypyrimidin-2-yl)pyrrolidin-2-yl]methyl]propan-2-amine
CID 62591275
4-methoxy-2-[2-(3-methylbutyl)pyrrolidin-1-yl]pyrimidine
CID 133376942
2-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-methyl-6-propan-2-yloxypyrimidine
CID 115973852
1-(4-propan-2-yloxypyrimidin-2-yl)piperidin-3-amine
CID 112638532
[1-(4-ethoxypyrimidin-2-yl)piperidin-2-yl]methanamine
CID 112638544
N-[[4-(4-propan-2-yloxypyrimidin-2-yl)morpholin-3-yl]methyl]cyclopropanamine
CID 115975665
1-[1-(4-ethoxypyrimidin-2-yl)pyrrolidin-2-yl]-N-methylmethanamine
CID 112638856
1-[1-(4-propan-2-yloxypyrimidin-2-yl)piperidin-3-yl]ethanamine
CID 112638675
3-[1-(4-methoxypyrimidin-2-yl)pyrrolidin-2-yl]propan-1-amine
CID 55243745
2-[4-(1-bromoethyl)piperidin-1-yl]-4-propan-2-yloxypyrimidine
CID 106838630

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)pyrrolidin-1-yl]-4-propan-2-yloxypyrimidine?
The IUPAC name of 2-[2-(chloromethyl)pyrrolidin-1-yl]-4-propan-2-yloxypyrimidine (CID 112639218) is 2-[2-(chloromethyl)pyrrolidin-1-yl]-4-propan-2-yloxypyrimidine.
What is the SMILES notation for 2-[2-(chloromethyl)pyrrolidin-1-yl]-4-propan-2-yloxypyrimidine?
The canonical SMILES for 2-[2-(chloromethyl)pyrrolidin-1-yl]-4-propan-2-yloxypyrimidine is CC(C)Oc1ccnc(N2CCCC2CCl)n1.
What is the InChIKey of 2-[2-(chloromethyl)pyrrolidin-1-yl]-4-propan-2-yloxypyrimidine?
The InChIKey is IVLJFCBHDBSRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-9(2)17-11-5-6-14-12(15-11)16-7-3-4-10(16)8-13/h5-6,9-10H,3-4,7-8H2,1-2H3.
What are the key properties of 2-[2-(chloromethyl)pyrrolidin-1-yl]-4-propan-2-yloxypyrimidine?
2-[2-(chloromethyl)pyrrolidin-1-yl]-4-propan-2-yloxypyrimidine has a molecular weight of 255.75 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)pyrrolidin-1-yl]-4-propan-2-yloxypyrimidine is sourced from PubChem (CID 112639218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).