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

C14H22N2O2S — CID 106477892

IUPAC2-(4-methoxyoxan-4-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCOC1(c2nc(=S)c(C(C)C)c(C)[nH]2)CCOCC1
InChIInChI=1S/C14H22N2O2S/c1-9(2)11-10(3)15-13(16-12(11)19)14(17-4)5-7-18-8-6-14/h9H,5-8H2,1-4H3,(H,15,16,19)
InChIKeyDKOJSVOJUQOQKR-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.22
Rot. Bonds3

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

2-(4-methoxyoxan-4-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106477892) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-(4-methoxyoxan-4-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4-methoxyoxan-4-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106477892
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name2-(4-methoxyoxan-4-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCOC1(c2nc(=S)c(C(C)C)c(C)[nH]2)CCOCC1
InChIInChI=1S/C14H22N2O2S/c1-9(2)11-10(3)15-13(16-12(11)19)14(17-4)5-7-18-8-6-14/h9H,5-8H2,1-4H3,(H,15,16,19)
InChIKeyDKOJSVOJUQOQKR-UHFFFAOYSA-N
XLogP3.22
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.22
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 2-(4-methoxyoxan-4-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(4-methoxyoxan-4-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione (CID 106477892) is 2-(4-methoxyoxan-4-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(4-methoxyoxan-4-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(4-methoxyoxan-4-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione is COC1(c2nc(=S)c(C(C)C)c(C)[nH]2)CCOCC1.
What is the InChIKey of 2-(4-methoxyoxan-4-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is DKOJSVOJUQOQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-9(2)11-10(3)15-13(16-12(11)19)14(17-4)5-7-18-8-6-14/h9H,5-8H2,1-4H3,(H,15,16,19).
What are the key properties of 2-(4-methoxyoxan-4-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
2-(4-methoxyoxan-4-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 282.41 g/mol, XLogP of 3.22, 3 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)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).