4-(chloromethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-2-propan-2-ylpyrimidine

C14H22ClN3 — CID 55162517

IUPAC4-(chloromethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-2-propan-2-ylpyrimidine
SMILESCC(C)c1ncc(N2CCCC2(C)C)c(CCl)n1
InChIInChI=1S/C14H22ClN3/c1-10(2)13-16-9-12(11(8-15)17-13)18-7-5-6-14(18,3)4/h9-10H,5-8H2,1-4H3
InChIKeyNUCAAUSDDWSARC-UHFFFAOYSA-N
MW267.80 g/mol
LogP3.72
Rot. Bonds3

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

4-(chloromethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-2-propan-2-ylpyrimidine (PubChem CID 55162517) has the molecular formula C14H22ClN3 and a molecular weight of 267.80 g/mol. Its IUPAC name is 4-(chloromethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-2-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-(chloromethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-2-propan-2-ylpyrimidine
PubChem CID55162517
Molecular FormulaC14H22ClN3
Molecular Weight267.80 g/mol
Exact Mass267.15
IUPAC Name4-(chloromethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-2-propan-2-ylpyrimidine
SMILESCC(C)c1ncc(N2CCCC2(C)C)c(CCl)n1
InChIInChI=1S/C14H22ClN3/c1-10(2)13-16-9-12(11(8-15)17-13)18-7-5-6-14(18,3)4/h9-10H,5-8H2,1-4H3
InChIKeyNUCAAUSDDWSARC-UHFFFAOYSA-N
XLogP3.72
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.72
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)-5-(2,2-dimethylpyrrolidin-1-yl)-2-propan-2-ylpyrimidine?
The IUPAC name of 4-(chloromethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-2-propan-2-ylpyrimidine (CID 55162517) is 4-(chloromethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-2-propan-2-ylpyrimidine.
What is the SMILES notation for 4-(chloromethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-2-propan-2-ylpyrimidine?
The canonical SMILES for 4-(chloromethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-2-propan-2-ylpyrimidine is CC(C)c1ncc(N2CCCC2(C)C)c(CCl)n1.
What is the InChIKey of 4-(chloromethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-2-propan-2-ylpyrimidine?
The InChIKey is NUCAAUSDDWSARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3/c1-10(2)13-16-9-12(11(8-15)17-13)18-7-5-6-14(18,3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of 4-(chloromethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-2-propan-2-ylpyrimidine?
4-(chloromethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-2-propan-2-ylpyrimidine has a molecular weight of 267.80 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-2-propan-2-ylpyrimidine is sourced from PubChem (CID 55162517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).