5-bromo-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one

C8H10BrN3OS — CID 136726597

IUPAC5-bromo-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CCSC2)c1Br
InChIInChI=1S/C8H10BrN3OS/c9-6-7(10-4-11-8(6)13)12-5-1-2-14-3-5/h4-5H,1-3H2,(H2,10,11,12,13)
InChIKeyJZUPAYPTKMFZDQ-UHFFFAOYSA-N
MW276.16 g/mol
LogP1.45
Rot. Bonds2

About 5-bromo-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one

5-bromo-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one (PubChem CID 136726597) has the molecular formula C8H10BrN3OS and a molecular weight of 276.16 g/mol. Its IUPAC name is 5-bromo-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
PubChem CID136726597
Molecular FormulaC8H10BrN3OS
Molecular Weight276.16 g/mol
Exact Mass274.97
IUPAC Name5-bromo-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CCSC2)c1Br
InChIInChI=1S/C8H10BrN3OS/c9-6-7(10-4-11-8(6)13)12-5-1-2-14-3-5/h4-5H,1-3H2,(H2,10,11,12,13)
InChIKeyJZUPAYPTKMFZDQ-UHFFFAOYSA-N
XLogP1.45
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726593
5-iodo-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726595
4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726596
5-amino-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726599
5-bromo-4-[(3-methylsulfanylcyclopentyl)amino]-1H-pyrimidin-6-one
CID 136778329
5-bromo-4-[(3-ethylsulfanylcyclopentyl)amino]-1H-pyrimidin-6-one
CID 136778333
5-bromo-4-[(2-methylsulfanylcyclopentyl)amino]-1H-pyrimidin-6-one
CID 136811840
5-bromo-4-[(2-ethylsulfanylcyclopentyl)amino]-1H-pyrimidin-6-one
CID 136811849
5-bromo-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136823717
5-bromo-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136842321
5-bromo-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136842332
5-bromo-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one
CID 136896826

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one (CID 136726597) is 5-bromo-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NC2CCSC2)c1Br.
What is the InChIKey of 5-bromo-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one?
The InChIKey is JZUPAYPTKMFZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3OS/c9-6-7(10-4-11-8(6)13)12-5-1-2-14-3-5/h4-5H,1-3H2,(H2,10,11,12,13).
What are the key properties of 5-bromo-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one?
5-bromo-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one has a molecular weight of 276.16 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136726597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).