5-bromo-4-cyclopentyl-2-(thian-2-yl)-1H-pyrimidin-6-one

C14H19BrN2OS — CID 136729636

IUPAC5-bromo-4-cyclopentyl-2-(thian-2-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CCCCS2)nc(C2CCCC2)c1Br
InChIInChI=1S/C14H19BrN2OS/c15-11-12(9-5-1-2-6-9)16-13(17-14(11)18)10-7-3-4-8-19-10/h9-10H,1-8H2,(H,16,17,18)
InChIKeyAUCOCCHYPIOFOQ-UHFFFAOYSA-N
MW343.29 g/mol
LogP4.15
Rot. Bonds2

About 5-bromo-4-cyclopentyl-2-(thian-2-yl)-1H-pyrimidin-6-one

5-bromo-4-cyclopentyl-2-(thian-2-yl)-1H-pyrimidin-6-one (PubChem CID 136729636) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is 5-bromo-4-cyclopentyl-2-(thian-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-cyclopentyl-2-(thian-2-yl)-1H-pyrimidin-6-one
PubChem CID136729636
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC Name5-bromo-4-cyclopentyl-2-(thian-2-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CCCCS2)nc(C2CCCC2)c1Br
InChIInChI=1S/C14H19BrN2OS/c15-11-12(9-5-1-2-6-9)16-13(17-14(11)18)10-7-3-4-8-19-10/h9-10H,1-8H2,(H,16,17,18)
InChIKeyAUCOCCHYPIOFOQ-UHFFFAOYSA-N
XLogP4.15
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(thian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941325
4-hydroxy-5-iodo-2-(thian-2-yl)-1H-pyrimidin-6-one
CID 80621561
4-cyclopentyl-2-cyclopropyl-5-iodo-1H-pyrimidin-6-one
CID 136729802
5-bromo-4-cyclopentyl-2-[(dimethylamino)methyl]-1H-pyrimidin-6-one
CID 136964464
6-bromo-7-fluoro-2-[(2R)-thiolan-2-yl]-3H-quinazolin-4-one
CID 136743812
5-bromo-4-cyclopentyl-2-(2-methylphenyl)-1H-pyrimidin-6-one
CID 136729693
5-bromo-4-cyclopentyl-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136729697
5-bromo-3-(thian-2-yl)-1H-pyridazin-6-one
CID 117105856
5-bromo-4-cyclopentyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrimidin-6-one
CID 136729648
2-(thiolan-2-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941556
2-(thian-2-yl)-1H-pyrimidin-6-one
CID 80621116
2-benzyl-5-bromo-4-cyclopentyl-1H-pyrimidin-6-one
CID 136729655

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-cyclopentyl-2-(thian-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-cyclopentyl-2-(thian-2-yl)-1H-pyrimidin-6-one (CID 136729636) is 5-bromo-4-cyclopentyl-2-(thian-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-cyclopentyl-2-(thian-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-cyclopentyl-2-(thian-2-yl)-1H-pyrimidin-6-one is O=c1[nH]c(C2CCCCS2)nc(C2CCCC2)c1Br.
What is the InChIKey of 5-bromo-4-cyclopentyl-2-(thian-2-yl)-1H-pyrimidin-6-one?
The InChIKey is AUCOCCHYPIOFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c15-11-12(9-5-1-2-6-9)16-13(17-14(11)18)10-7-3-4-8-19-10/h9-10H,1-8H2,(H,16,17,18).
What are the key properties of 5-bromo-4-cyclopentyl-2-(thian-2-yl)-1H-pyrimidin-6-one?
5-bromo-4-cyclopentyl-2-(thian-2-yl)-1H-pyrimidin-6-one has a molecular weight of 343.29 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-cyclopentyl-2-(thian-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136729636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).