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

C14H15BrN4S — CID 106482123

IUPAC5-bromo-6-cyclopentyl-2-(2-methylpyrimidin-4-yl)-1H-pyrimidine-4-thione
SMILESCc1nccc(-c2nc(=S)c(Br)c(C3CCCC3)[nH]2)n1
InChIInChI=1S/C14H15BrN4S/c1-8-16-7-6-10(17-8)13-18-12(9-4-2-3-5-9)11(15)14(20)19-13/h6-7,9H,2-5H2,1H3,(H,18,19,20)
InChIKeyPSPIPPBJMLSENJ-UHFFFAOYSA-N
MW351.27 g/mol
LogP4.32
Rot. Bonds2

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

5-bromo-6-cyclopentyl-2-(2-methylpyrimidin-4-yl)-1H-pyrimidine-4-thione (PubChem CID 106482123) has the molecular formula C14H15BrN4S and a molecular weight of 351.27 g/mol. Its IUPAC name is 5-bromo-6-cyclopentyl-2-(2-methylpyrimidin-4-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopentyl-2-(2-methylpyrimidin-4-yl)-1H-pyrimidine-4-thione
PubChem CID106482123
Molecular FormulaC14H15BrN4S
Molecular Weight351.27 g/mol
Exact Mass350.02
IUPAC Name5-bromo-6-cyclopentyl-2-(2-methylpyrimidin-4-yl)-1H-pyrimidine-4-thione
SMILESCc1nccc(-c2nc(=S)c(Br)c(C3CCCC3)[nH]2)n1
InChIInChI=1S/C14H15BrN4S/c1-8-16-7-6-10(17-8)13-18-12(9-4-2-3-5-9)11(15)14(20)19-13/h6-7,9H,2-5H2,1H3,(H,18,19,20)
InChIKeyPSPIPPBJMLSENJ-UHFFFAOYSA-N
XLogP4.32
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 54.32
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

5-bromo-2-(4-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione
CID 106482206
2-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477174
5-bromo-6-cyclopentyl-2-methyl-1H-pyrimidine-4-thione
CID 106482041
5-bromo-6-cyclopentyl-2-(3,5-difluorophenyl)-1H-pyrimidine-4-thione
CID 106482112
5-bromo-2-(3-bromo-4-fluorophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione
CID 106482201
5-bromo-6-cyclopropyl-2-pyridin-4-yl-1H-pyrimidine-4-thione
CID 106480322
2-(2-methylpyrimidin-4-yl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482470
5-bromo-6-cyclopropyl-2-(4-ethylphenyl)-1H-pyrimidine-4-thione
CID 106480439
5-bromo-6-cyclopentyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106482090
5-bromo-2-tert-butyl-6-cyclopentyl-1H-pyrimidine-4-thione
CID 106482043
5-bromo-4-hydroxy-2-(2-methylpyrimidin-4-yl)-1H-pyrimidin-6-one
CID 115527441
5-bromo-6-cyclopropyl-2-pyridin-3-yl-1H-pyrimidine-4-thione
CID 106480365

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-cyclopentyl-2-(2-methylpyrimidin-4-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopentyl-2-(2-methylpyrimidin-4-yl)-1H-pyrimidine-4-thione (CID 106482123) is 5-bromo-6-cyclopentyl-2-(2-methylpyrimidin-4-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopentyl-2-(2-methylpyrimidin-4-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopentyl-2-(2-methylpyrimidin-4-yl)-1H-pyrimidine-4-thione is Cc1nccc(-c2nc(=S)c(Br)c(C3CCCC3)[nH]2)n1.
What is the InChIKey of 5-bromo-6-cyclopentyl-2-(2-methylpyrimidin-4-yl)-1H-pyrimidine-4-thione?
The InChIKey is PSPIPPBJMLSENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4S/c1-8-16-7-6-10(17-8)13-18-12(9-4-2-3-5-9)11(15)14(20)19-13/h6-7,9H,2-5H2,1H3,(H,18,19,20).
What are the key properties of 5-bromo-6-cyclopentyl-2-(2-methylpyrimidin-4-yl)-1H-pyrimidine-4-thione?
5-bromo-6-cyclopentyl-2-(2-methylpyrimidin-4-yl)-1H-pyrimidine-4-thione has a molecular weight of 351.27 g/mol, XLogP of 4.32, 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-(2-methylpyrimidin-4-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106482123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).