[methoxy-(6-methoxy-2-propan-2-ylpyrimidin-4-yl)oxyphosphoryl]methanethial

C10H15N2O4PS — CID 18927901

IUPAC[methoxy-(6-methoxy-2-propan-2-ylpyrimidin-4-yl)oxyphosphoryl]methanethial
SMILESCOc1cc(OP(=O)(C=S)OC)nc(C(C)C)n1
InChIInChI=1S/C10H15N2O4PS/c1-7(2)10-11-8(14-3)5-9(12-10)16-17(13,6-18)15-4/h5-7H,1-4H3
InChIKeyCXTPVIIVVRQFEQ-UHFFFAOYSA-N
MW290.28 g/mol
LogP2.78
Rot. Bonds6

About [methoxy-(6-methoxy-2-propan-2-ylpyrimidin-4-yl)oxyphosphoryl]methanethial

[methoxy-(6-methoxy-2-propan-2-ylpyrimidin-4-yl)oxyphosphoryl]methanethial (PubChem CID 18927901) has the molecular formula C10H15N2O4PS and a molecular weight of 290.28 g/mol. Its IUPAC name is [methoxy-(6-methoxy-2-propan-2-ylpyrimidin-4-yl)oxyphosphoryl]methanethial.

Molecular Properties

Compound Name[methoxy-(6-methoxy-2-propan-2-ylpyrimidin-4-yl)oxyphosphoryl]methanethial
PubChem CID18927901
Molecular FormulaC10H15N2O4PS
Molecular Weight290.28 g/mol
Exact Mass290.05
IUPAC Name[methoxy-(6-methoxy-2-propan-2-ylpyrimidin-4-yl)oxyphosphoryl]methanethial
SMILESCOc1cc(OP(=O)(C=S)OC)nc(C(C)C)n1
InChIInChI=1S/C10H15N2O4PS/c1-7(2)10-11-8(14-3)5-9(12-10)16-17(13,6-18)15-4/h5-7H,1-4H3
InChIKeyCXTPVIIVVRQFEQ-UHFFFAOYSA-N
XLogP2.78
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [methoxy-(6-methoxy-2-propan-2-ylpyrimidin-4-yl)oxyphosphoryl]methanethial?
The IUPAC name of [methoxy-(6-methoxy-2-propan-2-ylpyrimidin-4-yl)oxyphosphoryl]methanethial (CID 18927901) is [methoxy-(6-methoxy-2-propan-2-ylpyrimidin-4-yl)oxyphosphoryl]methanethial.
What is the SMILES notation for [methoxy-(6-methoxy-2-propan-2-ylpyrimidin-4-yl)oxyphosphoryl]methanethial?
The canonical SMILES for [methoxy-(6-methoxy-2-propan-2-ylpyrimidin-4-yl)oxyphosphoryl]methanethial is COc1cc(OP(=O)(C=S)OC)nc(C(C)C)n1.
What is the InChIKey of [methoxy-(6-methoxy-2-propan-2-ylpyrimidin-4-yl)oxyphosphoryl]methanethial?
The InChIKey is CXTPVIIVVRQFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N2O4PS/c1-7(2)10-11-8(14-3)5-9(12-10)16-17(13,6-18)15-4/h5-7H,1-4H3.
What are the key properties of [methoxy-(6-methoxy-2-propan-2-ylpyrimidin-4-yl)oxyphosphoryl]methanethial?
[methoxy-(6-methoxy-2-propan-2-ylpyrimidin-4-yl)oxyphosphoryl]methanethial has a molecular weight of 290.28 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [methoxy-(6-methoxy-2-propan-2-ylpyrimidin-4-yl)oxyphosphoryl]methanethial is sourced from PubChem (CID 18927901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).