5-bromo-6-cyclopentyl-2-(4-methylmorpholin-2-yl)-1H-pyrimidine-4-thione

C14H20BrN3OS — CID 106482169

IUPAC5-bromo-6-cyclopentyl-2-(4-methylmorpholin-2-yl)-1H-pyrimidine-4-thione
SMILESCN1CCOC(c2nc(=S)c(Br)c(C3CCCC3)[nH]2)C1
InChIInChI=1S/C14H20BrN3OS/c1-18-6-7-19-10(8-18)13-16-12(9-4-2-3-5-9)11(15)14(20)17-13/h9-10H,2-8H2,1H3,(H,16,17,20)
InChIKeyPVLKUGABQLDWGN-UHFFFAOYSA-N
MW358.31 g/mol
LogP3.56
Rot. Bonds2

About 5-bromo-6-cyclopentyl-2-(4-methylmorpholin-2-yl)-1H-pyrimidine-4-thione

5-bromo-6-cyclopentyl-2-(4-methylmorpholin-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106482169) has the molecular formula C14H20BrN3OS and a molecular weight of 358.31 g/mol. Its IUPAC name is 5-bromo-6-cyclopentyl-2-(4-methylmorpholin-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopentyl-2-(4-methylmorpholin-2-yl)-1H-pyrimidine-4-thione
PubChem CID106482169
Molecular FormulaC14H20BrN3OS
Molecular Weight358.31 g/mol
Exact Mass357.05
IUPAC Name5-bromo-6-cyclopentyl-2-(4-methylmorpholin-2-yl)-1H-pyrimidine-4-thione
SMILESCN1CCOC(c2nc(=S)c(Br)c(C3CCCC3)[nH]2)C1
InChIInChI=1S/C14H20BrN3OS/c1-18-6-7-19-10(8-18)13-16-12(9-4-2-3-5-9)11(15)14(20)17-13/h9-10H,2-8H2,1H3,(H,16,17,20)
InChIKeyPVLKUGABQLDWGN-UHFFFAOYSA-N
XLogP3.56
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Propylmorpholin-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477339
2-(4-Methylmorpholin-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477488
2-(4-Ethylmorpholin-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477537
2-(4-Propan-2-ylmorpholin-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477575
6-methyl-5-propan-2-yl-2-(4-propylmorpholin-2-yl)-1H-pyrimidine-4-thione
CID 106477845
6-methyl-2-(4-methylmorpholin-2-yl)-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477992
2-(4-ethylmorpholin-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106478038
5-bromo-6-propyl-2-(4-propylmorpholin-2-yl)-1H-pyrimidine-4-thione
CID 106479243
5-bromo-2-(4-methylmorpholin-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106479396
5-bromo-2-(4-ethylmorpholin-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106479446
5-bromo-2-(4-propan-2-ylmorpholin-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106479486
5-bromo-6-tert-butyl-2-(4-propylmorpholin-2-yl)-1H-pyrimidine-4-thione
CID 106479510

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-cyclopentyl-2-(4-methylmorpholin-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopentyl-2-(4-methylmorpholin-2-yl)-1H-pyrimidine-4-thione (CID 106482169) is 5-bromo-6-cyclopentyl-2-(4-methylmorpholin-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopentyl-2-(4-methylmorpholin-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopentyl-2-(4-methylmorpholin-2-yl)-1H-pyrimidine-4-thione is CN1CCOC(c2nc(=S)c(Br)c(C3CCCC3)[nH]2)C1.
What is the InChIKey of 5-bromo-6-cyclopentyl-2-(4-methylmorpholin-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is PVLKUGABQLDWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3OS/c1-18-6-7-19-10(8-18)13-16-12(9-4-2-3-5-9)11(15)14(20)17-13/h9-10H,2-8H2,1H3,(H,16,17,20).
What are the key properties of 5-bromo-6-cyclopentyl-2-(4-methylmorpholin-2-yl)-1H-pyrimidine-4-thione?
5-bromo-6-cyclopentyl-2-(4-methylmorpholin-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 358.31 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-cyclopentyl-2-(4-methylmorpholin-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106482169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).