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

C13H20N2O2S — CID 106475358

IUPAC2-(4-methoxyoxan-4-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCOC1(c2nc(=S)cc(C(C)C)[nH]2)CCOCC1
InChIInChI=1S/C13H20N2O2S/c1-9(2)10-8-11(18)15-12(14-10)13(16-3)4-6-17-7-5-13/h8-9H,4-7H2,1-3H3,(H,14,15,18)
InChIKeyNQKHJCONJWGTAN-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.91
Rot. Bonds3

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

2-(4-methoxyoxan-4-yl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106475358) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-(4-methoxyoxan-4-yl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4-methoxyoxan-4-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106475358
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-(4-methoxyoxan-4-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCOC1(c2nc(=S)cc(C(C)C)[nH]2)CCOCC1
InChIInChI=1S/C13H20N2O2S/c1-9(2)10-8-11(18)15-12(14-10)13(16-3)4-6-17-7-5-13/h8-9H,4-7H2,1-3H3,(H,14,15,18)
InChIKeyNQKHJCONJWGTAN-UHFFFAOYSA-N
XLogP2.91
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.91
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-(2-methyloxan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475084
2-(2-ethoxybutan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475090
2-(3-methoxypentan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475091
2-(4-methoxyoxan-4-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475102
2-(3-ethoxypentan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475174
2-(oxan-4-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475198
2-(4-ethoxyoxan-4-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475215
2-(1-ethoxycyclopentyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475218
2-(1-ethoxycyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475220
2-(2-methyloxan-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475338
2-(1-methoxycyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475343
2-(3-methoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475345

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyoxan-4-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(4-methoxyoxan-4-yl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106475358) is 2-(4-methoxyoxan-4-yl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(4-methoxyoxan-4-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(4-methoxyoxan-4-yl)-6-propan-2-yl-1H-pyrimidine-4-thione is COC1(c2nc(=S)cc(C(C)C)[nH]2)CCOCC1.
What is the InChIKey of 2-(4-methoxyoxan-4-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is NQKHJCONJWGTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-9(2)10-8-11(18)15-12(14-10)13(16-3)4-6-17-7-5-13/h8-9H,4-7H2,1-3H3,(H,14,15,18).
What are the key properties of 2-(4-methoxyoxan-4-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
2-(4-methoxyoxan-4-yl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 268.38 g/mol, XLogP of 2.91, 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-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).