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

C10H13BrN2O2S — CID 106480832

IUPAC5-bromo-2-(4-methoxyoxan-4-yl)-1H-pyrimidine-6-thione
SMILESCOC1(c2ncc(Br)c(=S)[nH]2)CCOCC1
InChIInChI=1S/C10H13BrN2O2S/c1-14-10(2-4-15-5-3-10)9-12-6-7(11)8(16)13-9/h6H,2-5H2,1H3,(H,12,13,16)
InChIKeyVYJFNEBMTMEUTC-UHFFFAOYSA-N
MW305.20 g/mol
LogP2.55
Rot. Bonds2

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

5-bromo-2-(4-methoxyoxan-4-yl)-1H-pyrimidine-6-thione (PubChem CID 106480832) has the molecular formula C10H13BrN2O2S and a molecular weight of 305.20 g/mol. Its IUPAC name is 5-bromo-2-(4-methoxyoxan-4-yl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-(4-methoxyoxan-4-yl)-1H-pyrimidine-6-thione
PubChem CID106480832
Molecular FormulaC10H13BrN2O2S
Molecular Weight305.20 g/mol
Exact Mass303.99
IUPAC Name5-bromo-2-(4-methoxyoxan-4-yl)-1H-pyrimidine-6-thione
SMILESCOC1(c2ncc(Br)c(=S)[nH]2)CCOCC1
InChIInChI=1S/C10H13BrN2O2S/c1-14-10(2-4-15-5-3-10)9-12-6-7(11)8(16)13-9/h6H,2-5H2,1H3,(H,12,13,16)
InChIKeyVYJFNEBMTMEUTC-UHFFFAOYSA-N
XLogP2.55
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-methoxyoxan-4-yl)-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-(4-methoxyoxan-4-yl)-1H-pyrimidine-6-thione (CID 106480832) is 5-bromo-2-(4-methoxyoxan-4-yl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-(4-methoxyoxan-4-yl)-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-(4-methoxyoxan-4-yl)-1H-pyrimidine-6-thione is COC1(c2ncc(Br)c(=S)[nH]2)CCOCC1.
What is the InChIKey of 5-bromo-2-(4-methoxyoxan-4-yl)-1H-pyrimidine-6-thione?
The InChIKey is VYJFNEBMTMEUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2S/c1-14-10(2-4-15-5-3-10)9-12-6-7(11)8(16)13-9/h6H,2-5H2,1H3,(H,12,13,16).
What are the key properties of 5-bromo-2-(4-methoxyoxan-4-yl)-1H-pyrimidine-6-thione?
5-bromo-2-(4-methoxyoxan-4-yl)-1H-pyrimidine-6-thione has a molecular weight of 305.20 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-methoxyoxan-4-yl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).