5-bromo-6-cyclopropyl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione

C11H14BrN3S — CID 106480253

IUPAC5-bromo-6-cyclopropyl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione
SMILESS=c1nc(N2CCCC2)[nH]c(C2CC2)c1Br
InChIInChI=1S/C11H14BrN3S/c12-8-9(7-3-4-7)13-11(14-10(8)16)15-5-1-2-6-15/h7H,1-6H2,(H,13,14,16)
InChIKeyXEGLRVLSJGZMMK-UHFFFAOYSA-N
MW300.23 g/mol
LogP3.38
Rot. Bonds2

About 5-bromo-6-cyclopropyl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione

5-bromo-6-cyclopropyl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione (PubChem CID 106480253) has the molecular formula C11H14BrN3S and a molecular weight of 300.23 g/mol. Its IUPAC name is 5-bromo-6-cyclopropyl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopropyl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione
PubChem CID106480253
Molecular FormulaC11H14BrN3S
Molecular Weight300.23 g/mol
Exact Mass299.01
IUPAC Name5-bromo-6-cyclopropyl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione
SMILESS=c1nc(N2CCCC2)[nH]c(C2CC2)c1Br
InChIInChI=1S/C11H14BrN3S/c12-8-9(7-3-4-7)13-11(14-10(8)16)15-5-1-2-6-15/h7H,1-6H2,(H,13,14,16)
InChIKeyXEGLRVLSJGZMMK-UHFFFAOYSA-N
XLogP3.38
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-cyclopropyl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione
CID 106478339
5-bromo-6-propyl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione
CID 106479232
5-bromo-2-(diethylamino)-6-propyl-1H-pyrimidine-4-thione
CID 106479381
5-bromo-6-ethyl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione
CID 106479735
5-bromo-6-propan-2-yl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione
CID 106479998
5-bromo-2-(diethylamino)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480144
2-(azepan-1-yl)-5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106480280
5-bromo-6-cyclopropyl-2-(dimethylamino)-1H-pyrimidine-4-thione
CID 106480281
5-bromo-6-cyclopropyl-2-(diethylamino)-1H-pyrimidine-4-thione
CID 106480401
5-bromo-2-(diethylamino)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481172
5-bromo-6-tert-butyl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione
CID 113839521
5-bromo-6-cyclopropyl-2-piperidin-1-yl-1H-pyrimidine-4-thione
CID 113839631

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-cyclopropyl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopropyl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione (CID 106480253) is 5-bromo-6-cyclopropyl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopropyl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopropyl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione is S=c1nc(N2CCCC2)[nH]c(C2CC2)c1Br.
What is the InChIKey of 5-bromo-6-cyclopropyl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione?
The InChIKey is XEGLRVLSJGZMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3S/c12-8-9(7-3-4-7)13-11(14-10(8)16)15-5-1-2-6-15/h7H,1-6H2,(H,13,14,16).
What are the key properties of 5-bromo-6-cyclopropyl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione?
5-bromo-6-cyclopropyl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione has a molecular weight of 300.23 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-cyclopropyl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).