4-[3-(bromomethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine

C11H12BrN3S — CID 80679387

IUPAC4-[3-(bromomethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
SMILESBrCC1CCN(c2ncnc3sccc23)C1
InChIInChI=1S/C11H12BrN3S/c12-5-8-1-3-15(6-8)10-9-2-4-16-11(9)14-7-13-10/h2,4,7-8H,1,3,5-6H2
InChIKeySWHICPODNCAXNC-UHFFFAOYSA-N
MW298.21 g/mol
LogP2.91
Rot. Bonds2

About 4-[3-(bromomethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine

4-[3-(bromomethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 80679387) has the molecular formula C11H12BrN3S and a molecular weight of 298.21 g/mol. Its IUPAC name is 4-[3-(bromomethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[3-(bromomethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID80679387
Molecular FormulaC11H12BrN3S
Molecular Weight298.21 g/mol
Exact Mass296.99
IUPAC Name4-[3-(bromomethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
SMILESBrCC1CCN(c2ncnc3sccc23)C1
InChIInChI=1S/C11H12BrN3S/c12-5-8-1-3-15(6-8)10-9-2-4-16-11(9)14-7-13-10/h2,4,7-8H,1,3,5-6H2
InChIKeySWHICPODNCAXNC-UHFFFAOYSA-N
XLogP2.91
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 52.91
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-[3-(chloromethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 63390055
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[2,3-d]pyrimidine
CID 11936596
4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 133342026
1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid
CID 63030992
1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-ol
CID 18074911
(3R)-1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-ol
CID 9283193
N-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl)methyl]pyridin-2-amine
CID 86773701
4-[2-(bromomethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine
CID 80676014
2-methyl-N-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methyl]propan-2-amine
CID 62588139
N-methyl-N-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl)methanesulfonamide
CID 154582771
4-[3-[(4-methylphenyl)methyl]piperidin-1-yl]thieno[2,3-d]pyrimidine
CID 53230258
2-(1-thieno[2,3-d]pyrimidin-4-ylazetidin-3-yl)acetic acid
CID 64616447

Frequently Asked Questions

What is the IUPAC name of 4-[3-(bromomethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[3-(bromomethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine (CID 80679387) is 4-[3-(bromomethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[3-(bromomethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[3-(bromomethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine is BrCC1CCN(c2ncnc3sccc23)C1.
What is the InChIKey of 4-[3-(bromomethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is SWHICPODNCAXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3S/c12-5-8-1-3-15(6-8)10-9-2-4-16-11(9)14-7-13-10/h2,4,7-8H,1,3,5-6H2.
What are the key properties of 4-[3-(bromomethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine?
4-[3-(bromomethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 298.21 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(bromomethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 80679387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).