6-[(4-methoxyphenyl)methylamino]-2-(2-methylpropyl)-1H-pyrimidine-4-thione

C16H21N3OS — CID 82457676

IUPAC6-[(4-methoxyphenyl)methylamino]-2-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCOc1ccc(CNc2cc(=S)nc(CC(C)C)[nH]2)cc1
InChIInChI=1S/C16H21N3OS/c1-11(2)8-15-18-14(9-16(21)19-15)17-10-12-4-6-13(20-3)7-5-12/h4-7,9,11H,8,10H2,1-3H3,(H2,17,18,19,21)
InChIKeyWPIFQVSJARWMLK-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.96
Rot. Bonds6

About 6-[(4-methoxyphenyl)methylamino]-2-(2-methylpropyl)-1H-pyrimidine-4-thione

6-[(4-methoxyphenyl)methylamino]-2-(2-methylpropyl)-1H-pyrimidine-4-thione (PubChem CID 82457676) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methylamino]-2-(2-methylpropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)methylamino]-2-(2-methylpropyl)-1H-pyrimidine-4-thione
PubChem CID82457676
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name6-[(4-methoxyphenyl)methylamino]-2-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCOc1ccc(CNc2cc(=S)nc(CC(C)C)[nH]2)cc1
InChIInChI=1S/C16H21N3OS/c1-11(2)8-15-18-14(9-16(21)19-15)17-10-12-4-6-13(20-3)7-5-12/h4-7,9,11H,8,10H2,1-3H3,(H2,17,18,19,21)
InChIKeyWPIFQVSJARWMLK-UHFFFAOYSA-N
XLogP3.96
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.96
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 6-[(4-methoxyphenyl)methylamino]-2-(2-methylpropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-[(4-methoxyphenyl)methylamino]-2-(2-methylpropyl)-1H-pyrimidine-4-thione (CID 82457676) is 6-[(4-methoxyphenyl)methylamino]-2-(2-methylpropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-[(4-methoxyphenyl)methylamino]-2-(2-methylpropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-[(4-methoxyphenyl)methylamino]-2-(2-methylpropyl)-1H-pyrimidine-4-thione is COc1ccc(CNc2cc(=S)nc(CC(C)C)[nH]2)cc1.
What is the InChIKey of 6-[(4-methoxyphenyl)methylamino]-2-(2-methylpropyl)-1H-pyrimidine-4-thione?
The InChIKey is WPIFQVSJARWMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-11(2)8-15-18-14(9-16(21)19-15)17-10-12-4-6-13(20-3)7-5-12/h4-7,9,11H,8,10H2,1-3H3,(H2,17,18,19,21).
What are the key properties of 6-[(4-methoxyphenyl)methylamino]-2-(2-methylpropyl)-1H-pyrimidine-4-thione?
6-[(4-methoxyphenyl)methylamino]-2-(2-methylpropyl)-1H-pyrimidine-4-thione has a molecular weight of 303.43 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)methylamino]-2-(2-methylpropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).