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

C11H19N3OS — CID 82457470

IUPAC2-(methoxymethyl)-6-(3-methylbutylamino)-1H-pyrimidine-4-thione
SMILESCOCc1nc(=S)cc(NCCC(C)C)[nH]1
InChIInChI=1S/C11H19N3OS/c1-8(2)4-5-12-9-6-11(16)14-10(13-9)7-15-3/h6,8H,4-5,7H2,1-3H3,(H2,12,13,14,16)
InChIKeyMQZMNARRZIXYTF-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.74
Rot. Bonds6

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

2-(methoxymethyl)-6-(3-methylbutylamino)-1H-pyrimidine-4-thione (PubChem CID 82457470) has the molecular formula C11H19N3OS and a molecular weight of 241.36 g/mol. Its IUPAC name is 2-(methoxymethyl)-6-(3-methylbutylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(methoxymethyl)-6-(3-methylbutylamino)-1H-pyrimidine-4-thione
PubChem CID82457470
Molecular FormulaC11H19N3OS
Molecular Weight241.36 g/mol
Exact Mass241.12
IUPAC Name2-(methoxymethyl)-6-(3-methylbutylamino)-1H-pyrimidine-4-thione
SMILESCOCc1nc(=S)cc(NCCC(C)C)[nH]1
InChIInChI=1S/C11H19N3OS/c1-8(2)4-5-12-9-6-11(16)14-10(13-9)7-15-3/h6,8H,4-5,7H2,1-3H3,(H2,12,13,14,16)
InChIKeyMQZMNARRZIXYTF-UHFFFAOYSA-N
XLogP2.74
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.74
H-Bond Donors ≤ 52
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-(methoxymethyl)-6-(3-methylbutylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 2-(methoxymethyl)-6-(3-methylbutylamino)-1H-pyrimidine-4-thione (CID 82457470) is 2-(methoxymethyl)-6-(3-methylbutylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(methoxymethyl)-6-(3-methylbutylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(methoxymethyl)-6-(3-methylbutylamino)-1H-pyrimidine-4-thione is COCc1nc(=S)cc(NCCC(C)C)[nH]1.
What is the InChIKey of 2-(methoxymethyl)-6-(3-methylbutylamino)-1H-pyrimidine-4-thione?
The InChIKey is MQZMNARRZIXYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS/c1-8(2)4-5-12-9-6-11(16)14-10(13-9)7-15-3/h6,8H,4-5,7H2,1-3H3,(H2,12,13,14,16).
What are the key properties of 2-(methoxymethyl)-6-(3-methylbutylamino)-1H-pyrimidine-4-thione?
2-(methoxymethyl)-6-(3-methylbutylamino)-1H-pyrimidine-4-thione has a molecular weight of 241.36 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-6-(3-methylbutylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).