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

C12H18N2O2S — CID 106476640

IUPAC2-(4-methoxyoxan-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCOC1(c2nc(=S)c(C)c(C)[nH]2)CCOCC1
InChIInChI=1S/C12H18N2O2S/c1-8-9(2)13-11(14-10(8)17)12(15-3)4-6-16-7-5-12/h4-7H2,1-3H3,(H,13,14,17)
InChIKeyQRTURKJAKHLBGM-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.41
Rot. Bonds2

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

2-(4-methoxyoxan-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione (PubChem CID 106476640) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-(4-methoxyoxan-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4-methoxyoxan-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
PubChem CID106476640
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name2-(4-methoxyoxan-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCOC1(c2nc(=S)c(C)c(C)[nH]2)CCOCC1
InChIInChI=1S/C12H18N2O2S/c1-8-9(2)13-11(14-10(8)17)12(15-3)4-6-16-7-5-12/h4-7H2,1-3H3,(H,13,14,17)
InChIKeyQRTURKJAKHLBGM-UHFFFAOYSA-N
XLogP2.41
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyoxan-4-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475102
2-(4-ethoxyoxan-4-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475215
2-(4-methoxyoxan-4-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475358
2-(4-ethoxyoxan-4-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475469
2-(4-methoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475618
2-(4-ethoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475720
6-tert-butyl-2-(4-methoxyoxan-4-yl)-1H-pyrimidine-4-thione
CID 106475864
6-tert-butyl-2-(4-ethoxyoxan-4-yl)-1H-pyrimidine-4-thione
CID 106475975
5,6-dimethyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione
CID 106476621
2-(2-ethoxybutan-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476628
2-(3-methoxypentan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476629
2-(3-ethoxypentan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476707

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyoxan-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(4-methoxyoxan-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione (CID 106476640) is 2-(4-methoxyoxan-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(4-methoxyoxan-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(4-methoxyoxan-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione is COC1(c2nc(=S)c(C)c(C)[nH]2)CCOCC1.
What is the InChIKey of 2-(4-methoxyoxan-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The InChIKey is QRTURKJAKHLBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-8-9(2)13-11(14-10(8)17)12(15-3)4-6-16-7-5-12/h4-7H2,1-3H3,(H,13,14,17).
What are the key properties of 2-(4-methoxyoxan-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione?
2-(4-methoxyoxan-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione has a molecular weight of 254.35 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyoxan-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).