4-(chloromethyl)-2-propan-2-yl-5-pyrrolidin-1-ylpyrimidine

C12H18ClN3 — CID 62086369

IUPAC4-(chloromethyl)-2-propan-2-yl-5-pyrrolidin-1-ylpyrimidine
SMILESCC(C)c1ncc(N2CCCC2)c(CCl)n1
InChIInChI=1S/C12H18ClN3/c1-9(2)12-14-8-11(10(7-13)15-12)16-5-3-4-6-16/h8-9H,3-7H2,1-2H3
InChIKeyVNZPOVHRNULKSV-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.94
Rot. Bonds3

About 4-(chloromethyl)-2-propan-2-yl-5-pyrrolidin-1-ylpyrimidine

4-(chloromethyl)-2-propan-2-yl-5-pyrrolidin-1-ylpyrimidine (PubChem CID 62086369) has the molecular formula C12H18ClN3 and a molecular weight of 239.75 g/mol. Its IUPAC name is 4-(chloromethyl)-2-propan-2-yl-5-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-(chloromethyl)-2-propan-2-yl-5-pyrrolidin-1-ylpyrimidine
PubChem CID62086369
Molecular FormulaC12H18ClN3
Molecular Weight239.75 g/mol
Exact Mass239.12
IUPAC Name4-(chloromethyl)-2-propan-2-yl-5-pyrrolidin-1-ylpyrimidine
SMILESCC(C)c1ncc(N2CCCC2)c(CCl)n1
InChIInChI=1S/C12H18ClN3/c1-9(2)12-14-8-11(10(7-13)15-12)16-5-3-4-6-16/h8-9H,3-7H2,1-2H3
InChIKeyVNZPOVHRNULKSV-UHFFFAOYSA-N
XLogP2.94
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.94
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-propan-2-yl-5-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 4-(chloromethyl)-2-propan-2-yl-5-pyrrolidin-1-ylpyrimidine (CID 62086369) is 4-(chloromethyl)-2-propan-2-yl-5-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 4-(chloromethyl)-2-propan-2-yl-5-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 4-(chloromethyl)-2-propan-2-yl-5-pyrrolidin-1-ylpyrimidine is CC(C)c1ncc(N2CCCC2)c(CCl)n1.
What is the InChIKey of 4-(chloromethyl)-2-propan-2-yl-5-pyrrolidin-1-ylpyrimidine?
The InChIKey is VNZPOVHRNULKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3/c1-9(2)12-14-8-11(10(7-13)15-12)16-5-3-4-6-16/h8-9H,3-7H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2-propan-2-yl-5-pyrrolidin-1-ylpyrimidine?
4-(chloromethyl)-2-propan-2-yl-5-pyrrolidin-1-ylpyrimidine has a molecular weight of 239.75 g/mol, XLogP of 2.94, 3 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-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 62086369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).