2-(6-methoxypyrimidin-4-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

C13H14N4OS — CID 106477289

IUPAC2-(6-methoxypyrimidin-4-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCOc1cc(-c2nc(=S)c3c([nH]2)CCCC3)ncn1
InChIInChI=1S/C13H14N4OS/c1-18-11-6-10(14-7-15-11)12-16-9-5-3-2-4-8(9)13(19)17-12/h6-7H,2-5H2,1H3,(H,16,17,19)
InChIKeyMARUPCNHCBQMJM-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.48
Rot. Bonds2

About 2-(6-methoxypyrimidin-4-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

2-(6-methoxypyrimidin-4-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477289) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 2-(6-methoxypyrimidin-4-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(6-methoxypyrimidin-4-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477289
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name2-(6-methoxypyrimidin-4-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCOc1cc(-c2nc(=S)c3c([nH]2)CCCC3)ncn1
InChIInChI=1S/C13H14N4OS/c1-18-11-6-10(14-7-15-11)12-16-9-5-3-2-4-8(9)13(19)17-12/h6-7H,2-5H2,1H3,(H,16,17,19)
InChIKeyMARUPCNHCBQMJM-UHFFFAOYSA-N
XLogP2.48
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(6-methoxypyrimidin-4-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxypyrimidin-4-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-(6-methoxypyrimidin-4-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477289) is 2-(6-methoxypyrimidin-4-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(6-methoxypyrimidin-4-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-(6-methoxypyrimidin-4-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is COc1cc(-c2nc(=S)c3c([nH]2)CCCC3)ncn1.
What is the InChIKey of 2-(6-methoxypyrimidin-4-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is MARUPCNHCBQMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-18-11-6-10(14-7-15-11)12-16-9-5-3-2-4-8(9)13(19)17-12/h6-7H,2-5H2,1H3,(H,16,17,19).
What are the key properties of 2-(6-methoxypyrimidin-4-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-(6-methoxypyrimidin-4-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 274.35 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxypyrimidin-4-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).