2-[cyclopropyl(methoxy)methyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione

C13H20N2OS — CID 106477894

IUPAC2-[cyclopropyl(methoxy)methyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCOC(c1nc(=S)c(C(C)C)c(C)[nH]1)C1CC1
InChIInChI=1S/C13H20N2OS/c1-7(2)10-8(3)14-12(15-13(10)17)11(16-4)9-5-6-9/h7,9,11H,5-6H2,1-4H3,(H,14,15,17)
InChIKeyYIIWDZHWNUJIDU-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.67
Rot. Bonds4

About 2-[cyclopropyl(methoxy)methyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione

2-[cyclopropyl(methoxy)methyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106477894) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-[cyclopropyl(methoxy)methyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[cyclopropyl(methoxy)methyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106477894
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2-[cyclopropyl(methoxy)methyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCOC(c1nc(=S)c(C(C)C)c(C)[nH]1)C1CC1
InChIInChI=1S/C13H20N2OS/c1-7(2)10-8(3)14-12(15-13(10)17)11(16-4)9-5-6-9/h7,9,11H,5-6H2,1-4H3,(H,14,15,17)
InChIKeyYIIWDZHWNUJIDU-UHFFFAOYSA-N
XLogP3.67
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[cyclopropyl(methoxy)methyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-[cyclopropyl(methoxy)methyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione (CID 106477894) is 2-[cyclopropyl(methoxy)methyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[cyclopropyl(methoxy)methyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[cyclopropyl(methoxy)methyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione is COC(c1nc(=S)c(C(C)C)c(C)[nH]1)C1CC1.
What is the InChIKey of 2-[cyclopropyl(methoxy)methyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is YIIWDZHWNUJIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-7(2)10-8(3)14-12(15-13(10)17)11(16-4)9-5-6-9/h7,9,11H,5-6H2,1-4H3,(H,14,15,17).
What are the key properties of 2-[cyclopropyl(methoxy)methyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
2-[cyclopropyl(methoxy)methyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 252.38 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(methoxy)methyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).