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

C9H12BrN3OS — CID 136823717

IUPAC5-bromo-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCSC2)c1Br
InChIInChI=1S/C9H12BrN3OS/c10-7-8(12-5-13-9(7)14)11-3-6-1-2-15-4-6/h5-6H,1-4H2,(H2,11,12,13,14)
InChIKeyKYRZIDLQPQXVQU-UHFFFAOYSA-N
MW290.19 g/mol
LogP1.70
Rot. Bonds3

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

5-bromo-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one (PubChem CID 136823717) has the molecular formula C9H12BrN3OS and a molecular weight of 290.19 g/mol. Its IUPAC name is 5-bromo-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
PubChem CID136823717
Molecular FormulaC9H12BrN3OS
Molecular Weight290.19 g/mol
Exact Mass288.99
IUPAC Name5-bromo-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCSC2)c1Br
InChIInChI=1S/C9H12BrN3OS/c10-7-8(12-5-13-9(7)14)11-3-6-1-2-15-4-6/h5-6H,1-4H2,(H2,11,12,13,14)
InChIKeyKYRZIDLQPQXVQU-UHFFFAOYSA-N
XLogP1.70
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-(piperidin-4-ylmethylamino)-1H-pyrimidin-6-one
CID 136977748
5-bromo-4-[(3-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136786652
5-bromo-4-[(5-oxopyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136956821
5-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one
CID 136956879
2-fluoro-N-(thiolan-3-ylmethyl)-7H-purin-6-amine
CID 146282235
5-bromo-4-(oxolan-2-ylmethylamino)-1H-pyrimidin-6-one
CID 136956018
5-bromo-4-(2-cyclopropylpropylamino)-1H-pyrimidin-6-one
CID 136957174
5-bromo-4-(oxan-2-ylmethylamino)-1H-pyrimidin-6-one
CID 136956337
6-(thiolan-3-ylmethylamino)-2H-1,2,4-triazine-3,5-dione
CID 107296838
5-bromo-4-[2-(cyclopropylmethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136764981
5-bromo-4-(2-pyrrolidin-3-ylethylamino)-1H-pyrimidin-6-one
CID 136978124
5-bromo-2-N-(thiolan-3-ylmethyl)pyridine-2,3-diamine
CID 107294937

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one (CID 136823717) is 5-bromo-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC2CCSC2)c1Br.
What is the InChIKey of 5-bromo-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one?
The InChIKey is KYRZIDLQPQXVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3OS/c10-7-8(12-5-13-9(7)14)11-3-6-1-2-15-4-6/h5-6H,1-4H2,(H2,11,12,13,14).
What are the key properties of 5-bromo-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one?
5-bromo-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one has a molecular weight of 290.19 g/mol, XLogP of 1.70, 3 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-ylmethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136823717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).