2-(methoxymethyl)-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione

C12H21N3O2S — CID 82457445

IUPAC2-(methoxymethyl)-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione
SMILESCOCc1nc(=S)cc(NCCCOC(C)C)[nH]1
InChIInChI=1S/C12H21N3O2S/c1-9(2)17-6-4-5-13-10-7-12(18)15-11(14-10)8-16-3/h7,9H,4-6,8H2,1-3H3,(H2,13,14,15,18)
InChIKeyFTUUHHHVRWEFFY-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.51
Rot. Bonds8

About 2-(methoxymethyl)-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione

2-(methoxymethyl)-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione (PubChem CID 82457445) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-(methoxymethyl)-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(methoxymethyl)-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione
PubChem CID82457445
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name2-(methoxymethyl)-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione
SMILESCOCc1nc(=S)cc(NCCCOC(C)C)[nH]1
InChIInChI=1S/C12H21N3O2S/c1-9(2)17-6-4-5-13-10-7-12(18)15-11(14-10)8-16-3/h7,9H,4-6,8H2,1-3H3,(H2,13,14,15,18)
InChIKeyFTUUHHHVRWEFFY-UHFFFAOYSA-N
XLogP2.51
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 2-(methoxymethyl)-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione (CID 82457445) is 2-(methoxymethyl)-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(methoxymethyl)-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(methoxymethyl)-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione is COCc1nc(=S)cc(NCCCOC(C)C)[nH]1.
What is the InChIKey of 2-(methoxymethyl)-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione?
The InChIKey is FTUUHHHVRWEFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-9(2)17-6-4-5-13-10-7-12(18)15-11(14-10)8-16-3/h7,9H,4-6,8H2,1-3H3,(H2,13,14,15,18).
What are the key properties of 2-(methoxymethyl)-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione?
2-(methoxymethyl)-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione has a molecular weight of 271.39 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).