5-bromo-6-(methoxymethyl)-2-(4-propan-2-ylmorpholin-2-yl)-1H-pyrimidine-4-thione

C13H20BrN3O2S — CID 106480753

IUPAC5-bromo-6-(methoxymethyl)-2-(4-propan-2-ylmorpholin-2-yl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(C2CN(C(C)C)CCO2)nc(=S)c1Br
InChIInChI=1S/C13H20BrN3O2S/c1-8(2)17-4-5-19-10(6-17)12-15-9(7-18-3)11(14)13(20)16-12/h8,10H,4-7H2,1-3H3,(H,15,16,20)
InChIKeyAYTGKRISENKVFB-UHFFFAOYSA-N
MW362.29 g/mol
LogP2.83
Rot. Bonds4

About 5-bromo-6-(methoxymethyl)-2-(4-propan-2-ylmorpholin-2-yl)-1H-pyrimidine-4-thione

5-bromo-6-(methoxymethyl)-2-(4-propan-2-ylmorpholin-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106480753) has the molecular formula C13H20BrN3O2S and a molecular weight of 362.29 g/mol. Its IUPAC name is 5-bromo-6-(methoxymethyl)-2-(4-propan-2-ylmorpholin-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-(methoxymethyl)-2-(4-propan-2-ylmorpholin-2-yl)-1H-pyrimidine-4-thione
PubChem CID106480753
Molecular FormulaC13H20BrN3O2S
Molecular Weight362.29 g/mol
Exact Mass361.05
IUPAC Name5-bromo-6-(methoxymethyl)-2-(4-propan-2-ylmorpholin-2-yl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(C2CN(C(C)C)CCO2)nc(=S)c1Br
InChIInChI=1S/C13H20BrN3O2S/c1-8(2)17-4-5-19-10(6-17)12-15-9(7-18-3)11(14)13(20)16-12/h8,10H,4-7H2,1-3H3,(H,15,16,20)
InChIKeyAYTGKRISENKVFB-UHFFFAOYSA-N
XLogP2.83
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-6-(methoxymethyl)-2-(4-propan-2-ylmorpholin-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-(methoxymethyl)-2-(4-propan-2-ylmorpholin-2-yl)-1H-pyrimidine-4-thione (CID 106480753) is 5-bromo-6-(methoxymethyl)-2-(4-propan-2-ylmorpholin-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-(methoxymethyl)-2-(4-propan-2-ylmorpholin-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-(methoxymethyl)-2-(4-propan-2-ylmorpholin-2-yl)-1H-pyrimidine-4-thione is COCc1[nH]c(C2CN(C(C)C)CCO2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-(methoxymethyl)-2-(4-propan-2-ylmorpholin-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is AYTGKRISENKVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2S/c1-8(2)17-4-5-19-10(6-17)12-15-9(7-18-3)11(14)13(20)16-12/h8,10H,4-7H2,1-3H3,(H,15,16,20).
What are the key properties of 5-bromo-6-(methoxymethyl)-2-(4-propan-2-ylmorpholin-2-yl)-1H-pyrimidine-4-thione?
5-bromo-6-(methoxymethyl)-2-(4-propan-2-ylmorpholin-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 362.29 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(methoxymethyl)-2-(4-propan-2-ylmorpholin-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).