4-[3-(2-bromoethyl)pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine

C12H19BrN4 — CID 114800719

IUPAC4-[3-(2-bromoethyl)pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCN(C)c1nccc(N2CCC(CCBr)C2)n1
InChIInChI=1S/C12H19BrN4/c1-16(2)12-14-7-4-11(15-12)17-8-5-10(9-17)3-6-13/h4,7,10H,3,5-6,8-9H2,1-2H3
InChIKeyCPBYTSWVVFFLCB-UHFFFAOYSA-N
MW299.22 g/mol
LogP2.15
Rot. Bonds4

About 4-[3-(2-bromoethyl)pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine

4-[3-(2-bromoethyl)pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine (PubChem CID 114800719) has the molecular formula C12H19BrN4 and a molecular weight of 299.22 g/mol. Its IUPAC name is 4-[3-(2-bromoethyl)pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-(2-bromoethyl)pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
PubChem CID114800719
Molecular FormulaC12H19BrN4
Molecular Weight299.22 g/mol
Exact Mass298.08
IUPAC Name4-[3-(2-bromoethyl)pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCN(C)c1nccc(N2CCC(CCBr)C2)n1
InChIInChI=1S/C12H19BrN4/c1-16(2)12-14-7-4-11(15-12)17-8-5-10(9-17)3-6-13/h4,7,10H,3,5-6,8-9H2,1-2H3
InChIKeyCPBYTSWVVFFLCB-UHFFFAOYSA-N
XLogP2.15
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.22
LogP ≤ 52.15
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

4-[4-(2-bromoethoxy)piperidin-1-yl]-N,N-dimethylpyrimidin-2-amine
CID 82701666
N,N-dimethyl-4-[(3R)-3-methylpiperazin-1-yl]pyrimidin-2-amine
CID 104976030
2-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-3-yl]methylamino]acetic acid
CID 106814327
4-[2-(bromomethyl)-6-methylmorpholin-4-yl]-N,N-dimethylpyrimidin-2-amine
CID 102937271
(3S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methylpyrrolidine-3-carboxylic acid
CID 114085574
6-(difluoromethyl)-3-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944130
2-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-methylpyrimidine
CID 114800840
4-[2-(chloromethyl)pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
CID 64831296
1-[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]-N,N-dimethylmethanamine
CID 62344447
3-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126943273
3-[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]oxypropanoic acid
CID 64830048
4-[2-(aminomethyl)piperidin-1-yl]-N,N-dimethylpyrimidin-2-amine
CID 64830681

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-bromoethyl)pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 4-[3-(2-bromoethyl)pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine (CID 114800719) is 4-[3-(2-bromoethyl)pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 4-[3-(2-bromoethyl)pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 4-[3-(2-bromoethyl)pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine is CN(C)c1nccc(N2CCC(CCBr)C2)n1.
What is the InChIKey of 4-[3-(2-bromoethyl)pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The InChIKey is CPBYTSWVVFFLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4/c1-16(2)12-14-7-4-11(15-12)17-8-5-10(9-17)3-6-13/h4,7,10H,3,5-6,8-9H2,1-2H3.
What are the key properties of 4-[3-(2-bromoethyl)pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
4-[3-(2-bromoethyl)pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine has a molecular weight of 299.22 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-bromoethyl)pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 114800719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).